First-principles microkinetic modeling of partial methane oxidation over graphene-stabilized single-atom Fe-catalysts

Catalysis Science & Technology(2023)

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摘要
Detailed microkinetic modeling reveals complex mechanisms of room-temperature methanol synthesis from methane on FeN 4 /GN catalyst. Key factors for selectivity control are identified, providing guidelines for the design of catalysts.
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关键词
partial methane oxidation,microkinetic modeling,first-principles,graphene-stabilized,single-atom,fe-catalysts
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