The Dopant Aluminum Enhances CO Oxidation Catalyzed by Subnanometer Small Palladium Clusters: A DFT Study


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Abstract

We have elucidated the mechanism of CO oxidation catalyzed by AlPdn (n = 1–3) clusters through first-principle density-functional theory (DFT) calculation. It is found that these subnanometer species transfer into reaction complexes which catalyzes CO oxidation through two different mechanisms, occurring via Langmuir-Hinshelwood paths. It is shown that mixing two different metals (Al and Pd) can have more beneficial effects than pure palladium on the catalytic activity and the alloyed AlPd2 cluster is proposed as the best effective nanocatalysts.

About the authors

Zhaoru Cao

School of Chemistry and Material Science, School of Modern Arts and Sciences

Author for correspondence.
Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Ling Guo

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Ningning Ren

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Naying Liu

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Wenli Li

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Xiaoli Zheng

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Yayin Shi

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Juan Guo

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

Yaru Xi

School of Chemistry and Material Science, School of Modern Arts and Sciences

Email: jisuanhuaxue0@163.com
China, Linfen, 041004

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