Multiple redox mechanisms for water-gas shift reaction on Fe3O4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study

Applied Surface Science（2023）

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摘要

•Investigation of multiple possible reaction sites on complex oxide surface.•Incorporation of several intermediate geometries for a single catalytic reaction.•Complete mechanism by theoretical calculations with the presence of co-adsorbate.•Microkinetic modeling to predict reaction rates and activation energies.

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关键词

Water–gas shift catalyst,Magnetite catalyst,Fe3O4 (111) surface,Density functional theory calculations,Mean field microkinetic modeling,Redox mechanism

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