We review here some aspects of computational work on the catalytic chemistry of oxides. The difficulties of using density functional theory in calculations are explained. Different ways of structural or chemical modifications aimed at improving catalytic activity are reviewed. The reaction mechanism of partial oxidation reaction catalyzed by oxides is discussed. The focus is on qualitative design rules rather than on obtaining highly accurate computational results.
|Title of host publication||Handbook of Materials Modeling : Applications: Current and Emerging Materials|
|Editors||Wanda Andreoni , Sidney Yip|
|Number of pages||12|
|Publication status||Published - 2019|