Reaction mechanism insights into CH4 catalytic oxidation on Pt13 cluster: A DFT study

Xinyuan Bu,Jingyu Ran,Juntian Niu,Zhiliang Ou, Lei Tang,Xin Huang

Molecular Catalysis（2021）

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摘要

•Systematically studied the mechanism of catalytic oxidation of CH4 on Pt13 clusters.•The presence or absence of H2O in the reactant leads to different paths.•The presence of H2O in the reactant is beneficial to the catalytic oxidation of CH4.

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关键词

Catalytic oxidation,CH4,Icosahedral Pt13 cluster,DFT

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