ReaxFF reactive molecular dynamics study on electrochemistry of H2/CO hybrid fuel in Ni/YSZ anode

Fuel（2023）

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摘要

•Determine the appropriate composition according to hybrid fuel conversion rate.•Analyze the influence of oxygen vacancies on hybrid fuel electrochemical reactions.•Propose an explication that how H2 enhances the oxidation reaction of CO.•Present an oxygen-spillover mechanism and corresponding elementary steps.•Clarify two CO oxidation pathways of CO2 generation in Ni/YSZ anode.

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关键词

Ni/YSZ anode,Solid oxide fuel cell,H2/CO hybrid fuel,ReaxFF-RMD simulation,Electrochemical co-oxidation

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