A DFT study on CO oxidation catalyzed by subnanometer AlCun (n = 1–3) clusters

Through the first-principle density-functional theory (DFT) calculations, we have made an exhaustive study of the mechanism of CO oxidation catalyzed by AlCu n ( n = 1–3) clusters on gas phase. It is shown that mixing two different metals (Al and Cu) can have beneficial effects on the catalytic acti...

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Bibliographic Details
Published inRussian Journal of Physical Chemistry A Vol. 88; no. 7; pp. 1113 - 1123
Main Authors Dong, Xiaona, Guo, Ling, Wen, Caixia, Ren, Ningning, Niu, Shuangshu
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 2014
Subjects
Chemical Kinetics and Catalysis
Chemistry
Chemistry and Materials Science
Physical Chemistry
AlCu
CO oxidation
density functional theory
mechanism
clusters
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Summary:Through the first-principle density-functional theory (DFT) calculations, we have made an exhaustive study of the mechanism of CO oxidation catalyzed by AlCu n ( n = 1–3) clusters on gas phase. It is shown that mixing two different metals (Al and Cu) can have beneficial effects on the catalytic activity than monometallic Cu n + 1 ( n = 1–3) cluster toward the reaction of CO oxidation and the alloyed AlCu3 cluster is proposed as the best effective nanocatalysts.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024414070310