{"id":257,"date":"2023-09-05T13:37:09","date_gmt":"2023-09-05T13:37:09","guid":{"rendered":"https:\/\/ub.edu\/tssc\/?page_id=257"},"modified":"2023-10-23T08:06:19","modified_gmt":"2023-10-23T08:06:19","slug":"publications","status":"publish","type":"page","link":"https:\/\/www.ub.edu\/tssc\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"<p><div class=\"fusion-fullwidth fullwidth-box fusion-builder-row-1 fusion-flex-container has-pattern-background has-mask-background nonhundred-percent-fullwidth non-hundred-percent-height-scrolling\" style=\"--awb-border-radius-top-left:0px;--awb-border-radius-top-right:0px;--awb-border-radius-bottom-right:0px;--awb-border-radius-bottom-left:0px;--awb-background-color:var(--awb-custom_color_1);--awb-flex-wrap:wrap;\" ><div class=\"fusion-builder-row fusion-row fusion-flex-align-items-flex-start fusion-flex-content-wrap\" style=\"max-width:1248px;margin-left: calc(-4% \/ 2 );margin-right: calc(-4% \/ 2 );\"><div 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data-scroll-devices=\"small-visibility,medium-visibility,large-visibility\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"fusion-text fusion-text-1\" style=\"--awb-font-size:24px;--awb-text-color:#ffffff;\"><h1 class=\"titulo-pagina\">Publications<\/h1>\n<\/div><\/div><\/div><\/div><\/div><div class=\"fusion-fullwidth fullwidth-box fusion-builder-row-2 fusion-flex-container has-pattern-background has-mask-background nonhundred-percent-fullwidth non-hundred-percent-height-scrolling\" style=\"--awb-border-radius-top-left:0px;--awb-border-radius-top-right:0px;--awb-border-radius-bottom-right:0px;--awb-border-radius-bottom-left:0px;--awb-flex-wrap:wrap;\" ><div class=\"fusion-builder-row fusion-row fusion-flex-align-items-flex-start fusion-flex-content-wrap\" style=\"max-width:1248px;margin-left: calc(-4% \/ 2 );margin-right: calc(-4% \/ 2 );\"><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-1 fusion_builder_column_1_1 1_1 fusion-flex-column\" style=\"--awb-bg-size:cover;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:1.92%;--awb-margin-bottom-large:20px;--awb-spacing-left-large:1.92%;--awb-width-medium:100%;--awb-order-medium:0;--awb-spacing-right-medium:1.92%;--awb-spacing-left-medium:1.92%;--awb-width-small:100%;--awb-order-small:0;--awb-spacing-right-small:1.92%;--awb-spacing-left-small:1.92%;\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><nav class=\"fusion-breadcrumbs awb-yoast-breadcrumbs fusion-breadcrumbs-1\" style=\"--awb-alignment:left;--awb-text-color:#888888;--awb-breadcrumb-sep:&#039;&gt;&#039;;text-align:left;\" aria-label=\"Breadcrumb\"><span><span><a href=\"https:\/\/www.ub.edu\/tssc\/\">Home<\/a><\/span><\/span><\/nav><\/div><\/div><\/div><\/div><div class=\"fusion-fullwidth fullwidth-box fusion-builder-row-3 fusion-flex-container has-pattern-background has-mask-background nonhundred-percent-fullwidth non-hundred-percent-height-scrolling\" style=\"--awb-border-radius-top-left:0px;--awb-border-radius-top-right:0px;--awb-border-radius-bottom-right:0px;--awb-border-radius-bottom-left:0px;--awb-flex-wrap:wrap;\" ><div class=\"fusion-builder-row fusion-row fusion-flex-align-items-flex-start fusion-flex-content-wrap\" style=\"max-width:1248px;margin-left: calc(-4% \/ 2 );margin-right: calc(-4% \/ 2 );\"><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-2 fusion_builder_column_1_1 1_1 fusion-flex-column\" style=\"--awb-bg-size:cover;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:1.92%;--awb-margin-bottom-large:20px;--awb-spacing-left-large:1.92%;--awb-width-medium:100%;--awb-order-medium:0;--awb-spacing-right-medium:1.92%;--awb-spacing-left-medium:1.92%;--awb-width-small:100%;--awb-order-small:0;--awb-spacing-right-small:1.92%;--awb-spacing-left-small:1.92%;\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"accordian fusion-accordian\" style=\"--awb-border-size:1px;--awb-icon-size:16px;--awb-content-font-size:16px;--awb-icon-alignment:left;--awb-hover-color:var(--awb-color2);--awb-border-color:var(--awb-color3);--awb-background-color:var(--awb-color1);--awb-divider-color:#888888;--awb-divider-hover-color:var(--awb-color3);--awb-icon-color:var(--awb-custom_color_1);--awb-title-color:#000000;--awb-content-color:#4a4e57;--awb-icon-box-color:var(--awb-color8);--awb-toggle-hover-accent-color:var(--awb-custom11);--awb-title-font-family:&quot;Lato&quot;;--awb-title-font-weight:400;--awb-title-font-style:normal;--awb-content-font-family:&quot;Lato&quot;;--awb-content-font-style:normal;--awb-content-font-weight:400;\"><div class=\"panel-group fusion-toggle-icon-boxed\" id=\"accordion-257-1\"><div class=\"fusion-panel panel-default panel-d44c236ac8553bc44 fusion-toggle-has-divider\" style=\"--awb-title-color:#212934;\"><div class=\"panel-heading\"><h4 class=\"panel-title toggle\" id=\"toggle_d44c236ac8553bc44\"><a aria-expanded=\"false\" aria-controls=\"d44c236ac8553bc44\" role=\"button\" data-toggle=\"collapse\" data-parent=\"#accordion-257-1\" data-target=\"#d44c236ac8553bc44\" href=\"#d44c236ac8553bc44\"><span class=\"fusion-toggle-icon-wrapper\" aria-hidden=\"true\"><i class=\"fa-fusion-box active-icon awb-icon-minus\" aria-hidden=\"true\"><\/i><i class=\"fa-fusion-box inactive-icon awb-icon-plus\" aria-hidden=\"true\"><\/i><\/span><span class=\"fusion-toggle-heading\">2023 Publications<\/span><\/a><\/h4><\/div><div id=\"d44c236ac8553bc44\" class=\"panel-collapse collapse \" aria-labelledby=\"toggle_d44c236ac8553bc44\"><div class=\"panel-body toggle-content fusion-clearfix\">\n<ol>\n<li><strong>B. Moses Abraham, O. Piqu\u00e9, M. A. Khan, Francesc Vi\u00f1es, Francesc Illas, J. K. Singh<\/strong><br \/>\nMachine learning-driven Discovery of key descriptors for CO<sub>2<\/sub> activation over two-dimensional transition metal carbides and nitrides<br \/>\nACS Appl. Mater. Interfaces 2023, 15, 30117-30126<br \/>\nDOI:10.1021\/acsami.3c02821<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsami.3c02821\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsami.3c02821<\/a><\/li>\n<li><strong>Ling Meng, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nTheoretical modelling of the hydrogen evolution reaction on MXenes: A critical review<br \/>\nCurr. Opin. Electrochem. 2023, 40, 101332<br \/>\nDOI: 10.1016\/j.coelec.2023.101332<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S2451910323001254\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/pii\/S2451910323001254<\/a><\/li>\n<li><strong>J. Cho, T. Lim, H. Kim, Ling Meng, J. Kim, S. Lee, J. H. Lee, G. Y. Jung, K.-S. Lee, Francesc Vi\u00f1es, Francesc Illas, K. S. Exner, S. H. Joo, C. H. Choi<\/strong><br \/>\nImportance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis<br \/>\nNat. Commun. 2023, 14, 3233<br \/>\nDOI: 10.1038\/s41467-023-38964-x<br \/>\nLink: <a href=\"https:\/\/www.nature.com\/articles\/s41467-023-38964-x\" target=\"_blank\" rel=\"noopener\">https:\/\/www.nature.com\/articles\/s41467-023-38964-x<\/a><\/li>\n<li><strong>M. L\u00f3pez, K. S. Exner, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nTheoretical study of the mechanism of the hydrogen evolution reaction on the V<sub>2<\/sub>C MXene: Thermodynamic and kinetic aspects<br \/>\nJ. Catal. 2023, 421, 252-263<br \/>\nDOI: 10.1016\/j.cat.2023.03.27<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0021951723001148\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0021951723001148<\/a><\/li>\n<li><strong>Francesc Vi\u00f1es, Adri\u00e0 Calzada, P. Gamallo<\/strong><br \/>\nThermodynamic, kinetic and Dynamic aspects of biogas upgrading using nano-engineered grzynes<br \/>\nJ. CO<sub>2<\/sub> Utiliz. 2023, 71, 102459<br \/>\nDOI: 10.1016\/j.cou.2023.102459<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S2212982023000707\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/pii\/S2212982023000707<\/a><\/li>\n<li><strong>David V\u00e1zquez-Parga, A. Jurado, A. Roldan, Francesc Vi\u00f1es<\/strong><br \/>\nA computational mapo f the probe CO molecule adsorption and dissociation on transtition metal low Miller indices surfaces<br \/>\nAppl. Surf. Sci. 2023, 618, 156581<br \/>\nDOI: 10.1016\/j.apsusc.2023.156581<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S016943322300257X\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/pii\/S016943322300257X<\/a><\/li>\n<li><strong>C. Jimenez-Orozco, E. Fl\u00f3rez, Francesc Vi\u00f1es, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nEthylene hydrogenation molecular mechanism on MoCy nanoparticles<br \/>\nJ. Phys. Chem. C 2023, 127, 7666-7673<br \/>\nDOI: 10.1021\/acs.jpcc.3c00435<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.3c00435\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.3c00435<\/a><\/li>\n<li><strong>\u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, C. Sousa, Francesc Illas<\/strong><br \/>\nToward a rigorous theoretical description of photocatalysis using realistic models<br \/>\nJ. Phys. Chem. Lett. 2023, 14, 3712-3720<br \/>\nDOI: 10.1021\/acs.jpclett.3c00359<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpclett.3c00359\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpclett.3c00359<\/a><\/li>\n<li><strong>N\u00e9stor Garc\u00eda-Romeral, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, I. P. R. Moreira, Francesc Illas<\/strong><br \/>\nTheoretical analysis of magnetic coupling in the Ti<sub>2<\/sub>C bare MXene<br \/>\nJ. Phys. Chem. C 2023, 127, 3706-3714<br \/>\nDOI: 10.1021\/acs.jpcc.2c07609<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.2c07609\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.2c07609<\/a><\/li>\n<li><strong>N\u00e9stor Garc\u00eda-Romeral, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, I. P. R. Moreira, Francesc Illas<\/strong><br \/>\nHow does thickness affect magnetic coupling in Ti-based MXenes<br \/>\nPhys. Chem. Chem. Phys. 2023, 25, 17116-17127<br \/>\nDOI: 10.1039\/D3CP01617J<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2023\/CP\/D3CP01617J\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2023\/CP\/D3CP01617J<\/a><\/li>\n<li><strong>Diego Ontiveros, Francesc Vi\u00f1es, C. Sousa<\/strong><br \/>\nBandgap engineering of MXene compounds for water splitting<br \/>\nJ. Mater. Chem. A 2023, 11, 13754-13764<br \/>\nDOI: 10.1039\/D3TA01933K<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2023\/TA\/D3TA01933K\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2023\/TA\/D3TA01933K<\/a><\/li>\n<li><strong>Ling Meng, L.-K. Yan, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nEffect of terminations on the hydrogen evolution reaction mechanism on Ti<sub>3<\/sub>C<sub>2<\/sub> MXene<br \/>\nJ. Mater Chem. A 2023, 11, 6886-6900<br \/>\nDOI: 10.1039\/D3TA00261F<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2023\/ta\/d3ta00261f\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2023\/ta\/d3ta00261f\/unauth<\/a><\/li>\n<\/ol>\n<\/div><\/div><\/div><div class=\"fusion-panel panel-default panel-8d46010870b458ed7 fusion-toggle-has-divider\" style=\"--awb-title-color:#212934;\"><div class=\"panel-heading\"><h4 class=\"panel-title toggle\" id=\"toggle_8d46010870b458ed7\"><a aria-expanded=\"false\" aria-controls=\"8d46010870b458ed7\" role=\"button\" data-toggle=\"collapse\" data-parent=\"#accordion-257-1\" data-target=\"#8d46010870b458ed7\" href=\"#8d46010870b458ed7\"><span class=\"fusion-toggle-icon-wrapper\" aria-hidden=\"true\"><i class=\"fa-fusion-box active-icon awb-icon-minus\" aria-hidden=\"true\"><\/i><i class=\"fa-fusion-box inactive-icon awb-icon-plus\" aria-hidden=\"true\"><\/i><\/span><span class=\"fusion-toggle-heading\">2022 Publications<\/span><\/a><\/h4><\/div><div id=\"8d46010870b458ed7\" class=\"panel-collapse collapse \" aria-labelledby=\"toggle_8d46010870b458ed7\"><div class=\"panel-body toggle-content fusion-clearfix\">\n<ol>\n<li><strong>A. Jurado, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nMolecular mechanism and microkinetic analysis of the reverse water gas shift reaction heterogeneously catalyzed by the Mo<sub>2<\/sub>C MXene<br \/>\nACS Catal. 2022, 12, 15658-15667<br \/>\nDOI: 10.1021\/acscatal.2c04489<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.2c04489\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.2c04489<\/a><\/li>\n<li><strong>J. D. Gouveia, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, J. R. B. Gomes, Francesc Illas<\/strong><br \/>\nMXenes \u00e0 la carte: Tailoring the epitaxial growth alternating nitrogen and transition metal layers.<br \/>\nACS Nano 2022, 16, 12541-12552<br \/>\nDOI: 10.1021\/acsnano.2c04029<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsnano.2c04029\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsnano.2c04029<\/a><\/li>\n<li><strong>O. Piqu\u00e9, I. Z. Koleva, A. Bruix, Francesc Vi\u00f1es, H. A. Aleksandrov, G. N. Vayssilov, Francesc Illas<\/strong><br \/>\nCharting the atomic C interaction with transition metal surfaces<br \/>\nACS Catal. 2022, 12, 9256-9269<br \/>\nDOI: 10.1021\/acscatal.2c01562<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.2c01562\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.2c01562<\/a><\/li>\n<li><strong>M. L\u00f3pez, K. S. Exner, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nComputational Pourbaix diagrams for MXenes: A key ingredient towards proper theoretical electrocatalytic studies<br \/>\nAdv, Theory Simul. 2022, 220217<br \/>\nDOI: 10.1002\/adts.202200217<br \/>\nLink: <a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/adts.202200217\" target=\"_blank\" rel=\"noopener\">https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/adts.202200217<\/a><\/li>\n<li><strong>F. Silveri, M. G. Quense, Francesc Vi\u00f1es, Francesc Illas, R. A. Catlow, N. H. de Leeuw<\/strong><br \/>\nCatalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: A computational study<br \/>\nJ. Phys. Chem. C 2022, 126, 5138-5150<br \/>\nDOI: 10.1021\/acs.jpcc.1c10180<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.1c10180\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.1c10180<\/a><\/li>\n<li><strong>A. Mazheika, Y.G. Wang, R. Valero, Francesc Vi\u00f1es, Francesc Illas, L. M. Ghiringhelli, S. V. Levchenko, M. Scheffler<\/strong><br \/>\nArtificial-intelligence-driven discovery of catalyst genes with application to CO<sub>2<\/sub> activation on semiconductor oxides<br \/>\nNat. Commun. 2022, 13, 419<br \/>\nDOI: 10.1038\/s41467-022-28042-z<br \/>\nLink: <a href=\"https:\/\/www.nature.com\/articles\/s41467-022-28042-z\" target=\"_blank\" rel=\"noopener\">https:\/\/www.nature.com\/articles\/s41467-022-28042-z<\/a><\/li>\n<li><strong>\u00c1. Morales-Grac\u00eda, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nQu\u00edmica computacional en el estudio de materiales: M\u00e1s all\u00e1 de los n\u00fameros<br \/>\nAn. Quim. 2022, 118, 227-240<br \/>\nLink: <a href=\"https:\/\/analesdequimica.es\/index.php\/AnalesQuimica\/issue\/view\/99\" target=\"_blank\" rel=\"noopener\">https:\/\/analesdequimica.es\/index.php\/AnalesQuimica\/issue\/view\/99<\/a><\/li>\n<li><strong>C. Jim\u00e9nez-Orozco, M. Figueras, E. Fl\u00f3rez, Francesc Vi\u00f1es, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nEffect of nanostructuring on the interaction of CO<sub>2<\/sub> with molybdenum carbide nanoparticles<br \/>\nPhys. Chem. Chem. Phys. 2022, 24, 16556-16565<br \/>\nDOI: 10.1039\/D2CP01143C<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2022\/cp\/d2cp01143c\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2022\/cp\/d2cp01143c\/unauth<\/a><\/li>\n<li><strong>N. Flores-Gonz\u00e1lez, M. L\u00f3pez, N. Minafra, J. Bohnenberger, Francesc Vi\u00f1es, S. Rudi\u0107, I. Krossing, W. G. Zeier, Francesc Illas, D. H. Gregory<\/strong><br \/>\nUnderstanding the effect of lattice polarizability on the electrochemical properties of lithium tetrahaloaluminates, LiAlX<sub>4<\/sub> (X=Cl, Br, I)<br \/>\nJ. Mater. Chem. A 2022, 10, 13467-13475<br \/>\nDOI: 10.1039\/D2TA02821B<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2022\/TA\/D2TA02821B\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2022\/TA\/D2TA02821B<\/a><\/li>\n<li><strong>L. Vega, J. Garc\u00eda-Cardona, Francesc Vi\u00f1es, P. L. Cabot, K. M. Neyman<\/strong><br \/>\nNanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles<br \/>\nMater. Adv. 2022, 3, 4159-4169<br \/>\nDOI: 10.1039\/D2MA00196A<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2022\/MA\/D2MA00196A\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2022\/MA\/D2MA00196A<\/a><\/li>\n<li><strong>J. J. Pi\u00f1ero, B. Kerkeni, Francesc Vi\u00f1es, S. T. Bromley<\/strong><br \/>\nCan calculated harmonic vibrational spectra rationalize the structure of TiC-based nanoparticles?<br \/>\nPhys. Chem. Chem. Phys. 2022, 24, 778-785<br \/>\nDOI: 10.1039\/D1CP03406E<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2021\/cp\/d1cp03406e\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2021\/cp\/d1cp03406e\/unauth<\/a><\/li>\n<\/ol>\n<\/div><\/div><\/div><div class=\"fusion-panel panel-default panel-2833ec6561b0522dc fusion-toggle-has-divider\" style=\"--awb-title-color:#212934;\"><div class=\"panel-heading\"><h4 class=\"panel-title toggle\" id=\"toggle_2833ec6561b0522dc\"><a aria-expanded=\"false\" aria-controls=\"2833ec6561b0522dc\" role=\"button\" data-toggle=\"collapse\" data-parent=\"#accordion-257-1\" data-target=\"#2833ec6561b0522dc\" href=\"#2833ec6561b0522dc\"><span class=\"fusion-toggle-icon-wrapper\" aria-hidden=\"true\"><i class=\"fa-fusion-box active-icon awb-icon-minus\" aria-hidden=\"true\"><\/i><i class=\"fa-fusion-box inactive-icon awb-icon-plus\" aria-hidden=\"true\"><\/i><\/span><span class=\"fusion-toggle-heading\">2021 Publications<\/span><\/a><\/h4><\/div><div id=\"2833ec6561b0522dc\" class=\"panel-collapse collapse \" aria-labelledby=\"toggle_2833ec6561b0522dc\"><div class=\"panel-body toggle-content fusion-clearfix\">\n<ol>\n<li><strong>L. Vega, Francesc Vi\u00f1es, K. M. Neyman<\/strong><br \/>\nUnravelling morphological and topological energy contributions of metal nanoparticles<br \/>\nNanomaterials 2021, 12, 17<br \/>\nDOI: 10.3390\/nan012010017<br \/>\nLink: <a href=\"https:\/\/www.mdpi.com\/2079-4991\/12\/1\/17\" target=\"_blank\" rel=\"noopener\">https:\/\/www.mdpi.com\/2079-4991\/12\/1\/17<\/a><\/li>\n<li><strong>A. Jurado, K. Ibarra, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nAdsorption and activation of CO<sub>2<\/sub> on nitride MXenes: Composition, temperature and pressure effects<br \/>\nChemPhysChem 2021, 22, 2456-2463<br \/>\nDOI: 10.1002\/cphc.202100600<br \/>\nLink: <a href=\"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full\/10.1002\/cphc.202100600\" target=\"_blank\" rel=\"noopener\">https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full\/10.1002\/cphc.202100600<\/a><\/li>\n<li><strong>\u00a0A. Jurado, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nIdentifying the atomic layer stacking on Mo<sub>2<\/sub>C MXene by probe molecular adsorption<br \/>\nJ. Phys, Chem. C 2021, 125, 26808-26813<br \/>\nDOI: 10.1021\/acs.jpcc.1c07577<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.1c07577\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.1c07577<\/a><\/li>\n<li><strong>I. Alc\u00f3n, N. Papior, G. Calogero, Francesc Vi\u00f1es, P. Gamallo, M. Brandbyge<\/strong><br \/>\nAcetyle-mediated electron transport in nanostructured Graphene and hexagonal boron nitride<br \/>\nJ. Phys. Chem. Lett. 2021, 12, 11220-11227<br \/>\nDOI: 10.1021\/acs.jpclett.1c03166<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.1c03166\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.1c03166<\/a><\/li>\n<li><strong>M. L\u00f3pez, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nThermodynamics and kinetics of molecular hydrogen adsorption and dissociation on MXenes: Relevance to heterogeneously catalyzed hydrogenation reactions<br \/>\nACS Catal. 2021, 11, 12850-12857<br \/>\nDOI: 10.1021\/acscatal.1c03150<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.1c03150\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.1c03150<\/a><\/li>\n<li><strong>R. Morales-Salvador, J. D. Gouveia, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, J. R. B. Gomes, Francesc Illas<\/strong><br \/>\nCarbon capture and usage by MXenes<br \/>\nACS Catal. 2021, 11, 11248-11255<br \/>\nDOI: 10.1021\/acscatal.1c02663<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.1c02663\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.1c02663<\/a><\/li>\n<li><strong>M. Figueras, R. A. Guti\u00e9rrez, Francesc Vi\u00f1es, P. J. Ram\u00edrez, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nSupported molybdenum carbide nanoparticles as an excellent catalyst for CO<sub>2<\/sub> hydrogenation<br \/>\nACS Catal. 2021, 11, 9679-9687.<br \/>\nDOI: 10.1021\/acscatal.1c01738<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.1c01738\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.1c01738<\/a><\/li>\n<li><strong>\u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, J. R. B. Gomes, Francesc Illas<\/strong><br \/>\nConcepts, models, and methods in computational heterogeneous catalysis illustrated through CO<sub>2<\/sub> conversion<br \/>\nWIREs: Comput. Mol. Sci. 2021, 11, e1530<br \/>\nDOI: 10.1002\/wcms.1530<br \/>\nLink: <a href=\"https:\/\/wires.onlinelibrary.wiley.com\/doi\/abs\/10.1002\/wcms.1530\" target=\"_blank\" rel=\"noopener\">https:\/\/wires.onlinelibrary.wiley.com\/doi\/abs\/10.1002\/wcms.1530<\/a><\/li>\n<li><strong>J. D. Gouveia, G. Novell-Leruth, P. M. L. S. Reis, Francesc Vi\u00f1es, Francesc Illas, J. R. B. Gomes<\/strong><br \/>\nThe Ti<sub>2<\/sub>CO<sub>2<\/sub> MXene as a nucleobase 2D sensor: A first-principles study<br \/>\nAppl. Surf. Sci. 2021, 544, 148946<br \/>\nDOI: 10.1016\/j.apsusc.2021.148946<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0169433221000222\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0169433221000222<\/a><\/li>\n<li><strong>C. Jim\u00e9nez-Orozco, M. Figueras, E. Florez, Francesc Vi\u00f1es, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nSize and stoichiometry effects on the reactivity of MoCy nanoparticles toward ethylene<br \/>\nJ. Phys. Chem. C 2021, 125, 6287-6297.<br \/>\nDOI: 10.1021\/acs.jpcc.0c10689<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.0c10689\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.0c10689<\/a><\/li>\n<li><strong>Daniel Dolz, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nExfoliation energy as a descriptor of MXenes synthesizability and surface chemical activity<br \/>\nNanomaterials 2021, 11, 127<br \/>\nDOI: 10.3390\/nano11010127<br \/>\nLink: <a href=\"https:\/\/www.mdpi.com\/2079-4991\/11\/1\/127\" target=\"_blank\" rel=\"noopener\">https:\/\/www.mdpi.com\/2079-4991\/11\/1\/127<\/a><\/li>\n<li><strong>L. Vega, H. A. Aleksandrov, R. Farris, A. Bruix, Francesc Vi\u00f1es, K. M. Neyman<\/strong><br \/>\nChemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach<br \/>\nMater. Adv. 2021, 2, 6589-6602<br \/>\nDOI: 10.1039\/D1MA00529D<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2021\/MA\/D1MA00529D\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2021\/MA\/D1MA00529D<\/a><\/li>\n<li><strong>B. Mart\u00ednez, Francesc Vi\u00f1es, P. H. McBreen, Francesc Illas<\/strong><br \/>\nMo single atoms in the Cu(111) surface as improved catalytic active centers for deoxygenation reactions<br \/>\nCatal. Sci. Technol. 2021, 11, 4969-4978<br \/>\nDOI: 10.1039\/D1CY00736J<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2021\/cy\/d1cy00736j\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2021\/cy\/d1cy00736j\/unauth<\/a><\/li>\n<li><strong>B. Mart\u00ednez, Francesc Vi\u00f1es, P. H. McBreen, Francesc Illas<\/strong><br \/>\nInsights on alkylidene formation on Mo<sub>2<\/sub>C: A potential overlap between direct deoxygenation and olefin metathesis<br \/>\nJ. Catal. 2021, 393, 381-389.<br \/>\nDOI: 10.1016\/j.jcat.2020.11.037<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0021951720304899\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0021951720304899<\/a><\/li>\n<\/ol>\n<\/div><\/div><\/div><div class=\"fusion-panel panel-default panel-7a82b5ab9ac5adc9f fusion-toggle-has-divider\" style=\"--awb-title-color:#212934;\"><div class=\"panel-heading\"><h4 class=\"panel-title toggle\" id=\"toggle_7a82b5ab9ac5adc9f\"><a aria-expanded=\"false\" aria-controls=\"7a82b5ab9ac5adc9f\" role=\"button\" data-toggle=\"collapse\" data-parent=\"#accordion-257-1\" data-target=\"#7a82b5ab9ac5adc9f\" href=\"#7a82b5ab9ac5adc9f\"><span class=\"fusion-toggle-icon-wrapper\" aria-hidden=\"true\"><i class=\"fa-fusion-box active-icon awb-icon-minus\" aria-hidden=\"true\"><\/i><i class=\"fa-fusion-box inactive-icon awb-icon-plus\" aria-hidden=\"true\"><\/i><\/span><span class=\"fusion-toggle-heading\">2020 Publications<\/span><\/a><\/h4><\/div><div id=\"7a82b5ab9ac5adc9f\" class=\"panel-collapse collapse \" aria-labelledby=\"toggle_7a82b5ab9ac5adc9f\"><div class=\"panel-body toggle-content fusion-clearfix\">\n<ol>\n<li><strong>L. Vega, Francesc Vi\u00f1es<\/strong><br \/>\nGeneralized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density.<br \/>\nJ. Comput. Chem. 2020, 41, 2598-2603<br \/>\nDOI: 10.1002\/jcc.26415<br \/>\nLink: <a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/jcc.26415\" target=\"_blank\" rel=\"noopener\">https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/jcc.26415<\/a><\/li>\n<li><strong>M. Figueras, R. A. Guti\u00e9rrez, Francesc Vi\u00f1es, P. J. Ram\u00edrez, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nSupported molybdenum carbide nanoparticles as hot hydrogen reservoirs for catalytic applications<br \/>\nJ. Phys. Chem. Lett. 2020, 11, 8437-8441<br \/>\nDOI: 10.1021\/acs.jpclett.0c02608<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.0c02608\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.0c02608<\/a><\/li>\n<li><strong>Francesc Vi\u00f1es, A. G\u00f6rling<\/strong><br \/>\nExplaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption<br \/>\nChem. A Eur. J. 2020, 26, 11478-11491<br \/>\nDOI: 10.1002\/chem.201905672<\/li>\n<li><strong>O. Piqu\u00e9, Francesc Vi\u00f1es, Francesc Illas, F. Calle-Vallejo<\/strong><br \/>\nElucidating the structure of etanol-producing active sites at oxide-derived Cu electrcatalysts<br \/>\nACS Catal. 2020, 10, 10488-10494<br \/>\nDOI: 10.1021\/acscatal.0c01880<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acscatal.0c01880\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acscatal.0c01880<\/a><\/li>\n<li><strong>J. D. Gouveia, G. Novell-Leruth, P. M. L. S. Reis, Francesc Vi\u00f1es, Francesc Illas, J. R. B. Gomes<\/strong><br \/>\nFirst-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene<br \/>\nACS Appl. Bio Mater. 2020, 3, 5913-5921<br \/>\nDOI: 10.1021\/acsabm.0c00621<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acsabm.0c00621\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acsabm.0c00621<\/a><\/li>\n<li><strong>M. L\u00f3pez, Francesc Vi\u00f1es, M. Nolan, Francesc Illas<\/strong><br \/>\nPredicting the effect of dopants on CO<sub>2<\/sub> adsorption in transition metal carbides: Case study on TiC (001)<br \/>\nJ. Phys. Chem. C 2020, 124, 15969-15976<br \/>\nDOI: 10.1021\/acs.jpcc.0c03893<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.0c03893\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.0c03893<\/a><\/li>\n<li><strong>A. Pajares, H. Prats, A. romero, Francesc Vi\u00f1es, P. R. de la Piscina, R. Say\u00f3s, N. Homs, Francesc Illas<\/strong><br \/>\nCritical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts<br \/>\nAppl. Catal. B: Environ. 2020, 267, 118719<br \/>\nDOI: 10.1016\/j.apcatb.2020.118719<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S092633732030134X\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S092633732030134X<\/a><\/li>\n<li><strong>B. Mart\u00ednez, O. Piqu\u00e9, H. Prats, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nTowards understanding the role of carbon atoms on transition metal surfaces: implications for catalysis<br \/>\nAppl. Surf. Sci. 2020, 513, 145765<br \/>\nDOI: 10.1016\/j.apsusc.2020.145765<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0169433220305213\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0169433220305213<\/a><\/li>\n<li><strong>J. D. Gouveia, Francesc Vi\u00f1es, Francesc Illas, J. R. B. Gomes<\/strong><br \/>\nMXenes atomic layer stacking phase transitions and their chemical activity consequences<br \/>\nPhys. Rev. Materials 2020, 4, 054003<br \/>\nDOI: 10.1103\/PhysRevMaterials.4.054003<br \/>\nLink: <a href=\"https:\/\/journals.aps.org\/prmaterials\/abstract\/10.1103\/PhysRevMaterials.4.054003\" target=\"_blank\" rel=\"noopener\">https:\/\/journals.aps.org\/prmaterials\/abstract\/10.1103\/PhysRevMaterials.4.054003<\/a><\/li>\n<li><strong>I. Khalakhan, L. Vega, M. Vorokhta, T. Sk\u00e1la, Francesc Vi\u00f1es, Y. V. Yakovlev, K. M. Neyman, I. Matolinova<\/strong><br \/>\nIrreversible structural dynamics on the Surface of bimetallic PtNi alloys catalyst under alternating oxidizing and reducing environments<br \/>\nAppl. Catal. B: Environ. 2020, 264, 118476<br \/>\nDOI: 10.1016\/j.apcatb.2019.118476<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0926337319312226\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0926337319312226<\/a><\/li>\n<li><strong>C. Jim\u00e9nez-Orozco, E. Florez, Francesc Vi\u00f1es, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nCritical hydrogen coverage effect on the hydrogenation of ethylene catalyzed by \u03b4-MoC (001): An ab initio thermodynamic and kinetic study.<br \/>\nACS Catal. 2020, 10, 6213-6222<br \/>\nDOI: 10.1021\/acscatal.0c00144<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acscatal.0c00144\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acscatal.0c00144<\/a><\/li>\n<li><strong>J. D. Gouveia, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, J. R. B. Gomes, Francesc Illas<\/strong><br \/>\nFacile heterogeneously catalyzed nitrogen fixation by MXenes<br \/>\nACS Catal. 2020, 10, 5049-5056<br \/>\nDOI: 10.1021\/acscatal.0c00935<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.0c00935\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acscatal.0c00935<\/a><\/li>\n<li><strong>G. Di Liberto, S. Tosoni, Francesc Illas, G. Pacchioni<\/strong><br \/>\nNature of SrTiO<sub>3<\/sub>\/TiO<sub>2<\/sub> (anatase) heterostructure from hybrid density functional theory calculations<br \/>\nJ. Chem. Phys. 2022, 152, 184704<br \/>\nDOI: 10.1063\/5.0007138<br \/>\nLink: <a href=\"https:\/\/pubs.aip.org\/aip\/jcp\/article-abstract\/152\/18\/184704\/1061918\/Nature-of-SrTiO3-TiO2-anatase-heterostructure-from?redirectedFrom=fulltext\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.aip.org\/aip\/jcp\/article-abstract\/152\/18\/184704\/1061918\/Nature-of-SrTiO3-TiO2-anatase-heterostructure-from?redirectedFrom=fulltext<\/a><\/li>\n<li><strong>\u00c1. Morales-Garc\u00eda, R. Valero, Francesc Illas<\/strong><br \/>\nMorphology of TiO<sub>2<\/sub> nanoparticles as a fingerprint for the transient absorption spectra. Implications for photocatalysis<br \/>\nJ. Phys. Chem. C 2020, 124, 11819-11824<br \/>\nDOI: 10.1021\/acs.jpcc.0c02946<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.0c02946\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpcc.0c02946<\/a><\/li>\n<li><strong>M. Figueras, A. Jurado, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nBulk (in)stability as a possible source of surface reconstruction<br \/>\nPhys. Chem. Chem. Phys. 2020, 22, 19249-19253<br \/>\nDOI: 10.1039\/D0CP03819A<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp03819a\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp03819a\/unauth<\/a><\/li>\n<li><strong>M. R. Ajayakumar, C. Moreno, I. Alc\u00f3n, Francesc Illas, C. Rovira, J. Veciana, S. T. Bromley<\/strong><br \/>\nNeutral organic radical formation by chemisorption on metal surfaces<br \/>\nJ. Phys. Chem. Lett. 2020, 11, 3897-3904<br \/>\nDOI: 10.1021\/acs.jpclett.0c00269<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.0c00269\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.0c00269<\/a><\/li>\n<li><strong>H. Prats, H. McAloone, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nUltra-high selectivity biogas upgrading through porous MXenes<br \/>\nJ. Mater. Chem. A 2020, 8, 12296-12300<br \/>\nDOI: 10.1039\/D0TA04522E<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/ta\/d0ta04522e\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/ta\/d0ta04522e\/unauth<\/a><\/li>\n<li><strong>P. Lozano-Reis, R. Say\u00f3s, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nStructural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface<br \/>\nPhys. Chem. Chem. Phys. 2020, 22, 26145-26154<br \/>\nDOI: 10.1039\/D0CP04884D<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp04884d\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp04884d\/unauth<\/a><\/li>\n<li><strong>P. S. Bagus, C. Sousa, Francesc Illas<\/strong><br \/>\nLimitations of the equivalent core model for understanding core-level spectroccopies<br \/>\nPhys. Chem. Chem. Phys. 2020, 22, 22617-22626<br \/>\nDOI: 10.1039\/D0CP03569F<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp03569f\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp03569f\/unauth<\/a><\/li>\n<li><strong>U. Terranova, Francesc Vi\u00f1es, Nora H. de Leeuw, Francesc Illas<\/strong><br \/>\nMechanisms of carbon dioxide reduction on strontium titanate perovskites<br \/>\nJ. Mater. Chem. A 2020, 8, 9392-9398<br \/>\nDOI: 10.1039\/D0TA01502D<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/TA\/D0TA01502D\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/TA\/D0TA01502D<\/a><\/li>\n<li><strong>M. Figueras, R. A. Guti\u00e9rrez, H. Prats, Francesc Vi\u00f1es, P. J. Ram\u00edrez, Francesc Illas, J. A. Rodr\u00edguez<\/strong><br \/>\nBoosting the activity of transitions metal carbides towards methane activation by nanostructuring<br \/>\nPhys. Chem. Chem. Phys. 2020, 22, 7110-7118.<br \/>\nDOI: 10.1039\/D0CP00228C<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp00228c\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp00228c\/unauth<\/a><\/li>\n<li><strong>J. D. Gouveia, \u00c1. Morales-Garc\u00eda, Francesc Vi\u00f1es, Francesc Illas, J. R. B. Gomes<\/strong><br \/>\nMXenes as promising catalysts for water dissociation<br \/>\nAppl. Catal. B: Environ. 2020, 260, 118191<br \/>\nDOI: 10.1016\/j.apcatb.2019.118191<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0926337319309385\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0926337319309385<\/a><\/li>\n<li><strong>O. Piqu\u00e9, Francesc Illas, F. Calle-Vallejo<\/strong><br \/>\nDesigning water splitting catalysts using rules of thumb: Advantages, dangers, and alternatives<br \/>\nPhys. Chem. Chem. Phys. 2020, 22, 6797-6803<br \/>\nDOI: 10.1039\/D0CP00896F<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp00896f\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/d0cp00896f\/unauth<\/a><\/li>\n<li><strong>R. Valero, \u00c1. Morales-Garc\u00eda, Francesc Illas<\/strong><br \/>\nInvestigating the car\u00e1cter of excited states in TiO<sub>2<\/sub> nanoparticles from topological descriptors: Implications for photocatalysis<br \/>\nPhys. Chem. Chem. Phys. 2020, 22, 3017-3029<br \/>\nDOI: 10.1039\/C9CP05526F<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/c9cp05526f\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/cp\/c9cp05526f\/unauth<\/a><\/li>\n<li><strong>S. Kim, P. Gamallo, Francesc Vi\u00f1es, J. Y. Lee<\/strong><br \/>\nThe nano gold rush: Graphynes as atomic sieves for coinage and Pt-group transition metals<br \/>\nAppl. Surf. Sci. 2020, 499, 143927<br \/>\nDOI: 10.1016\/j.apsusc.2019.143927<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0169433219327436\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0169433219327436<\/a><\/li>\n<\/ol>\n<\/div><\/div><\/div><div class=\"fusion-panel panel-default panel-a1402b02008ab6b05 fusion-toggle-has-divider\" style=\"--awb-title-color:#212934;\"><div class=\"panel-heading\"><h4 class=\"panel-title toggle\" id=\"toggle_a1402b02008ab6b05\"><a aria-expanded=\"false\" aria-controls=\"a1402b02008ab6b05\" role=\"button\" data-toggle=\"collapse\" data-parent=\"#accordion-257-1\" data-target=\"#a1402b02008ab6b05\" href=\"#a1402b02008ab6b05\"><span class=\"fusion-toggle-icon-wrapper\" aria-hidden=\"true\"><i class=\"fa-fusion-box active-icon awb-icon-minus\" aria-hidden=\"true\"><\/i><i class=\"fa-fusion-box inactive-icon awb-icon-plus\" aria-hidden=\"true\"><\/i><\/span><span class=\"fusion-toggle-heading\">2019 Publications<\/span><\/a><\/h4><\/div><div id=\"a1402b02008ab6b05\" class=\"panel-collapse collapse \" aria-labelledby=\"toggle_a1402b02008ab6b05\"><div class=\"panel-body toggle-content fusion-clearfix\">\n<ol>\n<li><strong>S. Kamalinahad, Francesc Vi\u00f1es, Pablo Gamallo<\/strong><br \/>\nGrazynes: Carbon-based two-dimensional composites with anisotropic properties<br \/>\nJ. Phys. Chem. C 2019, 123, 27140-27149<br \/>\nDOI: 10.1021\/acs.jpcc.9b06942<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b06942\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b06942<\/a><\/li>\n<li><strong>S. Olobardi, L. Vega, A. Fortunelli, M. Stener, Francesc Vi\u00f1es, K. M. Neyman<\/strong><br \/>\nOptical properties and chemical ordering of Ag-Pt nanoalloys: A computational study<br \/>\nJ. Phys. Chem. C 2019, 123, 25482-25491<br \/>\nDOI: 10.1021\/acs.jpcc.9b07382<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b07382\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b07382<\/a><\/li>\n<li><strong>Francesc Vi\u00f1es, O. Lamiel-Garc\u00eda<\/strong><br \/>\nApproaching the quantitative description of enantioselective adsorption by the density functional theory means<br \/>\nJ. Phys. Chem. C 2019, 123, 11714-11722<br \/>\nDOI: 10.1021\/acs.jpcc.9b01463<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b01463\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b01463<\/a><\/li>\n<li><strong>H. Prats, S. Posada-P\u00e9rez, J. A. Rodr\u00edguez, R. Say\u00f3s, Francesc Illas<\/strong><br \/>\nKinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts<br \/>\nACS Catal. 2019, 9, 9117-9126<br \/>\nDOI: 10.1021\/acscatal.9b02813<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acscatal.9b02813\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acscatal.9b02813<\/a><\/li>\n<li><strong>\u00c1. Morales-Garc\u00eda, R. Valero, Francesc Illas<\/strong><br \/>\nElectronic properties of realistic anatase TiO<sub>2<\/sub> nanoparticles from G<sub>0<\/sub>W<sub>0<\/sub> on a gaussian and plane wave scheme<br \/>\nJ. Chem. Theory Comput. 2019, 15, 5024-5030<br \/>\nDOI: 10.1021\/acs.jctc.9b00516<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jctc.9b00516\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jctc.9b00516<\/a><\/li>\n<li><strong>C. Sousa, P. S. Bagus, Francesc Illas<\/strong><br \/>\nApproaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O<sub>2<\/sub> molecules as examples<br \/>\nChem. Phys. Lett. 2019, 731, 136617<br \/>\nDOI: 10.1016\/j.cplett.2019.136617<br \/>\nLink: <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0009261419305895?via%3Dihub\" target=\"_blank\" rel=\"noopener\">https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0009261419305895?via%3Dihub<\/a><\/li>\n<li><strong>A. M. Escatllar, \u00c1. Morales-Garc\u00eda, Francesc Illas, S. T. Bromley<\/strong><br \/>\nEfficient preparation of TiO<sub>2<\/sub> nanoparticle models using interatomic potentials<br \/>\nJ. Chem. Phys. 2019, 150, 214305<br \/>\nDOI: 10.1063\/1.5095071<br \/>\nLink: <a href=\"https:\/\/pubs.aip.org\/aip\/jcp\/article-abstract\/150\/21\/214305\/197962\/Efficient-preparation-of-TiO2-nanoparticle-models?redirectedFrom=fulltext\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.aip.org\/aip\/jcp\/article-abstract\/150\/21\/214305\/197962\/Efficient-preparation-of-TiO2-nanoparticle-models?redirectedFrom=fulltext<\/a><\/li>\n<li><strong>M. Figueras, I. J. Villar-Garc\u00eda, Francesc Vi\u00f1es, C. Sousa, V. A. de la Pe\u00f1a O\u2019Shea, Francesc Illas<\/strong><br \/>\nCorrecting flaws in the assignment of nitrogen chemical environments in N-doped graphene.<br \/>\nJ. Phys. Chem. C 2019, 123, 11319-11327<br \/>\nDOI: 10.1021\/acs.jpcc.9b02554<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b02554\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b02554<\/a><\/li>\n<li><strong>P. S. Bagus, C. Sousa, Francesc Illas<\/strong><br \/>\nDifferential many-body effects for initial and core ionic states: impact on XPS spectra<br \/>\nTheor. Chem. Acc. 2019, 138, 61<br \/>\nDOI: 10.1007\/s00214-019-2450-1<br \/>\nLink: <a href=\"https:\/\/link.springer.com\/article\/10.1007\/s00214-019-2450-1\" target=\"_blank\" rel=\"noopener\">https:\/\/link.springer.com\/article\/10.1007\/s00214-019-2450-1<\/a><\/li>\n<li><strong>H. Prats, R. A. Gutierrez, J. J. Pi\u00f1ero, Francesc Vi\u00f1es, S. T. Bromley, P. J. Ram\u00edrez, J. A. Rodr\u00edguez, Francesc Illas<\/strong><br \/>\nRoom temperatura methane capture and activation by Ni clusters supported on TiC (001): Effects of metal-carbide interactions on the cleavage of the C-H bond<br \/>\nJ. Am. Chem. Soc. 2019, 141, 5303-5313<br \/>\nDOI: 10.1021\/jacs.8b13552<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.8b13552\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.8b13552<\/a><\/li>\n<li><strong>F. Calle-Vallejo, R. F. de Morais, Francesc Illas, D. Loffreda, P. Sautet<\/strong><br \/>\nAffordable estimation of solvation contributions to the adsorption energies of oxygenates on metal nanoparticles<br \/>\nJ. Phys. Chem. C 2019, 123, 5578-5582<br \/>\nDOI: 10.1021\/acs.jpcc.9b01211<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b01211\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.9b01211<\/a><\/li>\n<li><strong>O. Piqu\u00e9, I. Z. Koleva, Francesc Vi\u00f1es, H. A. Aleksandrov, G. N. Vayssilov, Francesc Illas<\/strong><br \/>\nSubsurface carbon: A general feature of noble metals<br \/>\nAngew. Chem. Int. Ed. 2019, 58, 1744-1748.<br \/>\nDOI: 10.1002\/anie.201813037<br \/>\nLink: <a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/anie.201813037\" target=\"_blank\" rel=\"noopener\">https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/anie.201813037<\/a><\/li>\n<li><strong>C. Kunkel, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nSurface activity of early transition-metal oxycarbides: CO<sub>2<\/sub> adsorption case study<br \/>\nJ. Phys. Chem. C 2019, 123, 3664-3671.<br \/>\nDOI: 10.1021\/acs.jpcc.8b11942<br \/>\nLink: <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.8b11942\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.8b11942<\/a><\/li>\n<li><strong>H. Prats, J. J. Pi\u00f1ero, Francesc Vi\u00f1es, S. T. Bromley, R. Say\u00f3s, Francesc Illas<\/strong><br \/>\nAsssessing the uselfulness of transition metal carbides for hydrogenation reactions<br \/>\nChem. Commun. 2019, 55, 12797-12800<br \/>\nDOI: 10.1039\/C9CC06084G<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cc\/c9cc06084g\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cc\/c9cc06084g\/unauth<\/a><\/li>\n<li><strong>\u00c1. Morales-Garc\u00eda, M. Mayans-Llorach, Francesc Vi\u00f1es, Francesc Illas<\/strong><br \/>\nThickness biased capture of CO<sub>2<\/sub> on carbide MXenes<br \/>\nPhys. Chem. Chem. Phys. 2019, 21, 23136-23142<br \/>\nDOI: 10.1039\/C9CP04833B<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp04833b\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp04833b\/unauth<\/a><\/li>\n<li><strong>Jos\u00e9 R. B. Gomes, Francesc Vi\u00f1es, Francesc Illas, Jos\u00e9 L. C. Faj\u00edn<\/strong><br \/>\nImplicit solvent effects in the determination of Br\u00f8nsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions.<br \/>\nPhys. Chem. Chem. Phys. 2019, 21, 17687-17695<br \/>\nDOI: 10.1039\/C9CP02817J<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp02817j\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp02817j\/unauth<\/a><\/li>\n<li><strong>L. O. Paz-Borb\u00f3n, F. Buend\u00eda, I. L. Garz\u00f3n, A. Posada-Amarillas, Francesc Illas, J. Li<\/strong><br \/>\nCeO<sub>2<\/sub>(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters<br \/>\nPhys. Chem. Chem. Phys. 2019, 21, 15286-15296<br \/>\nDOI: 10.1039\/C9CP01772K<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp01772k\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp01772k\/unauth<\/a><\/li>\n<li><strong>M. Figueras, C. Sousa, Francesc Illas<\/strong><br \/>\nEffect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions<br \/>\nPhys. Chem. Chem. Phys. 2019, 21, 9399-9406<br \/>\nDOI: 10.1039\/C9CP01569H<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp01569h\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c9cp01569h\/unauth<\/a><\/li>\n<li><strong>\u00c1. Morales-Garc\u00eda, A. M. Escatllar, Francesc Illas, S. T. Bromley<\/strong><br \/>\nUnderstanding the interplay between size, morphology and energy gap in photoactive TiO<sub>2<\/sub> nanoparticles<br \/>\nNanoscale 2019, 11, 9032-9041<br \/>\nDOI: 10.1039\/C9NR00812H<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/nr\/c9nr00812h\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/nr\/c9nr00812h\/unauth<\/a><\/li>\n<li><strong>Jorge Ontaneda, Francesc Vi\u00f1es, Francesc Illas, Ricardo Grau-Crespo<\/strong><br \/>\nDouble-well potential energy Surface in the interaction between h-BN and Ni(111)<br \/>\nPhys. Chem. Chem. Phys. 2019, 21, 10888-10894<br \/>\nDOI: 10.1039\/C8CP07880G<br \/>\nLink: <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c8cp07880g\/unauth\" target=\"_blank\" rel=\"noopener\">https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/cp\/c8cp07880g\/unauth<\/a><\/li>\n<\/ol>\n<\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/p>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"100-width.php","meta":{"footnotes":""},"class_list":["post-257","page","type-page","status-publish","hentry"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.6 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Publications - Theoretical Surface Science &amp; Catalysis<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.ub.edu\/tssc\/publications\/\" \/>\n<meta property=\"og:locale\" content=\"es_ES\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Publications - Theoretical Surface Science &amp; 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