Journal
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
Volume 40, Issue 10, Pages 2135-2142Publisher
HIGHER EDUCATION PRESS
DOI: 10.7503/cjcu20190267
Keywords
Density functional theory; Alloy cluster; Dry reforming of methane(DRM); Energy barrier
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Funding
- National Natural Science Foundation of China [21503188]
- Natural Science Foundation of Zhejiang Province, China [LQ15B030002]
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The electronic activity and structural stability of three bimetallic alloy clusters of M12Ni(M=Pt, Sn, Cu) were studied by density functional theory(DFT). The change of the methane dry reforming reaction(DRM) on three clusters M12Ni(M=Pt, Sn, Cu) was also discussed. It is found that the methane dehydrogenation and carbon dioxide activation process exhibit the lowest activation energy barrier to be overcome on the surface of Pt12Ni cluster, so these two processes are the most potential to carry out over Pt12Ni cluster. The formation of carbon on the Sn12Ni cluster requires higher activation energy, indicating that the Sn12Ni cluster can effectively inhibit the formation of carbon. To some extent, it overcomes the catalyst deactivation caused by carbon deposition. And the Sn12Ni cluster exhibits the best catalytic activity during the oxidation of C* and CH*. The Cu12Ni cluster shows excellent catalytic activity only during the dehydrogenation of methane.
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