Graphyne-anchored single Fe atoms as efficient CO oxidation catalysts as predicted by DFT calculations

By performing first-principles calculations, CO oxidation catalyzed by Fe-embedded defective α-graphyne was systematically investigated. It was found that Fe atoms were strongly anchored at the sp-C vacancy site of α-graphyne with a large binding energy of −5.28 eV and effectively adsorbed and activ...

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Published inPhysical chemistry chemical physics : PCCP Vol. 22; no. 1; pp. 64 - 69
Main Authors Ma, Jiapeng, Wu, Si, Yuan, Yuan, Mao, Hui, Lee, Jin Yong, Kang, Baotao
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 11.03.2020
Subjects
Carbon monoxide
First principles
Mathematical analysis
Oxidation
Potential energy
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Summary:By performing first-principles calculations, CO oxidation catalyzed by Fe-embedded defective α-graphyne was systematically investigated. It was found that Fe atoms were strongly anchored at the sp-C vacancy site of α-graphyne with a large binding energy of −5.28 eV and effectively adsorbed and activated O 2 molecules. Then, we systematically compared CO oxidation by activated O 2 via Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. The calculated potential energy surfaces show that the Fe-doped α-graphyne can efficiently oxidize CO via the ER mechanism, in which the threshold of the rate determining step is 0.77 eV. Furthermore, Fe doping shows little effect on the diffusivities of CO, O 2 , and CO 2 , which can further enhance its catalytic performance. Atom-defective α-graphyne anchored Fe atoms act as a SAC for effective CO oxidation at low temperature.
Bibliography:10.1039/d0cp00178c
Electronic supplementary information (ESI) available. See DOI
ObjectType-Article-1
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ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp00178c