Detall

Conferència de Michael Nolan (Tyndall National Institute, Ireland)

Resum:

Metal oxide surfaces and interfaces are key to their performance in many technologies. We will present in this talk a review of our work using density functional theory simulations to explore surfaces and interfaces of the reducible metal oxides Cerium Dioxide and Titanium Dioxide. For CeO2, we discuss how the surface reactivity can be tuned by doping and how the ceria (111) surface can be modified for enhanced methane activation. For TiO2, we discuss the modification of rutile and anatase surfaces with metal oxide nanoclusters for photocatalysis (energy gaps, charge localisation) and for CO2 activation.