FIRST PRINCIPLES MODELLING OF REDUCIBLE METAL OXIDES
WG3 members: Michael Nolan
Our activities are primarily focused on first principles modelling of structure, electronic properties and reactivity of reducible metal oxides for applications in catalysis, photocatalysis and film growth. We aim to design, predict and characterise (with experimental collaborators) new reducible metal oxide compositions and structures.
The goals are to achieve an atomic scale understanding of how structure and composition of the investigated systems influence reducibility, light absorption and reactivity to molecules such as CO, H2O and CO2, through dimensionality, doping, interfacial structure and interaction with molecules. The oxides studied include CeO2, TiO2, and CeO2/TiO2 modified with metal oxide nanoclusters.
The research at Tyndall is performed using first principles density functional theory, using larger scale local, national (Irish Centre for High Computing) and European Facilities (PRACE-RI project). We collaborate with experimental groups, in the areas of film growth, redox catalysis and photocatalysis.
Our work is funded by Science Foundation Ireland (SFI SIRG program) and the European Commission (SiNAPS FET-ICT-Proactive project).