Quantum chemistry and catalyst design

This article reviews recent work on ab initio molecular orbital (MO) calculations carried out to elucidate catalysis and related subjects. These include the generation mechanisms for solid acidity and basicity, the structures of supported metal-oxide catalysts, and adsorption mechanisms of simple mo...

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Bibliographic Details
Published inCatalysis today Vol. 10; no. 2; pp. 167 - 176
Main Author Kobayashi, Hisayoshi
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 12.09.1991
Elsevier Science
Subjects
Chemistry
Exact sciences and technology
General and physical chemistry
Molecular orbital
Quantum chemistry
Ab initio method
Theoretical study
Calculation
Catalysis
Metal Oxides
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ISSN0920-5861
1873-4308
DOI10.1016/0920-5861(91)80063-F

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Summary:This article reviews recent work on ab initio molecular orbital (MO) calculations carried out to elucidate catalysis and related subjects. These include the generation mechanisms for solid acidity and basicity, the structures of supported metal-oxide catalysts, and adsorption mechanisms of simple molecules onto metal-oxide surfaces.
ISSN:0920-5861
1873-4308
DOI:10.1016/0920-5861(91)80063-F