Density-functional theory (DFT) calculations of metal oxides for thermochemical applications.
My research is focused on metal oxides acting as catalysts for water splitting. The aim is the clean production of hydrogen by thermochemical splitting of water molecules. This would allow hydrogen to be used as a fuel with minimum impact on the environment.
The water splitting reaction is a two-step process that requires specific properties in order to be thermodynamically favorable. Pervoskites (compound of formula ABO3) are promising materials for such applications. However, due to the large number of combinations possible for the choice of A and B atoms, practical examinations of all possibilities are not feasible. A first-principle computational approach is thus used to screen potential candidates. Density-functional theory (DFT) is used as a primary tool for the investigation of these perovskites.
More on solar thermochemical water splitting.
A.A. Emery, J.E. Saal, S. Kirklin, V.I. Hegde and C. Wolverton, "High-Throughput Computational Screening of Perovskites forThermochemical Water Splitting Applications", Chemistry of Materials 28 (2016) 5621-5634
C. Bewerse, A.A. Emery, L.C. Brinson and D.C. Dunand, "NiTi porous structure with 3D interconnected microchannels using steel wire spaceholders", Materials Science and Engineering A 634 (2015) 153-160