Catalytic oxidation of NO by Au sub(2) super(-) dimers: a DFT study

Density functional theory (DFT) calculations are performed to study the mechanistic details of NO oxidation promoted by gold dimer anions. Furthermore, we studied a full catalytic cycle producing two NO sub(2) molecules. The reaction is explored along three possible pathways. Our theoretical results...

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Bibliographic Details
Published in:RSC advances 2014-01, Vol.4 (11), p.5399-5404
Main Authors: Deka, Ramesh Ch, Bhattacharjee, Debajyoti, Chakrabartty, Arup Kumar, Mishra, Bhupesh Kumar
Format: Article
Language:English
Subjects:
Catalysis
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Summary:Density functional theory (DFT) calculations are performed to study the mechanistic details of NO oxidation promoted by gold dimer anions. Furthermore, we studied a full catalytic cycle producing two NO sub(2) molecules. The reaction is explored along three possible pathways. Our theoretical results show that anionic gold dimers present catalytic activity towards NO oxidation, as indicated by the calculated low energy barriers and high exothermicities. The present results enrich our understanding of the catalytic oxidation of NO by Au-cluster based catalysts. For the first time, we have presented a systematic study on the structure and energetics of various reaction intermediates involved in NO oxidation by Au sub(2) super(-) clusters using density functional theory (DFT).
ISSN:2046-2069
DOI:10.1039/c3ra42240b