Oxide Catalysts

Horia Metiu*, Vishal Agarwal, Henrik Høgh Kristoffersen

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review


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.
Original languageEnglish
Title of host publicationHandbook of Materials Modeling : Applications: Current and Emerging Materials
EditorsWanda Andreoni , Sidney Yip
Number of pages12
Publication date2019
ISBN (Electronic)978-3-319-50257-1
Publication statusPublished - 2019


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