Oxide Catalysts

Horia Metiu; Vishal Agarwal; Henrik Høgh Kristoffersen

doi:10.1007/978-3-319-50257-1_3-1

Oxide Catalysts

Horia Metiu^*, Vishal Agarwal, Henrik Høgh Kristoffersen

^*Corresponding author for this work

Department of Physics

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

Abstract

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 language	English
Title of host publication	Handbook of Materials Modeling : Applications: Current and Emerging Materials
Editors	Wanda Andreoni , Sidney Yip
Number of pages	12
Publisher	Springer
Publication date	2019
Pages	1-12
ISBN (Electronic)	978-3-319-50257-1
DOIs	https://doi.org/10.1007/978-3-319-50257-1_3-1
Publication status	Published - 2019

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title = "Oxide Catalysts",

abstract = "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. ",

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AU - Metiu, Horia

AU - Agarwal, Vishal

AU - Kristoffersen, Henrik Høgh

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AB - 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.

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DO - 10.1007/978-3-319-50257-1_3-1

M3 - Book chapter

SP - 1

EP - 12

BT - Handbook of Materials Modeling

A2 - , Wanda Andreoni

A2 - , Sidney Yip

PB - Springer

ER -

Oxide Catalysts

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