Surface morphology of Fe3C catalyst under different CO coverage from DFT and thermodynamics

Yuan Li,Xiaohu Yu,Caibin Zhao,Lingxia Jin,Qi Yu

Computational and Theoretical Chemistry（2023）

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摘要

Morphotology of Fe3C nanoparticle and the equalibrium phase diagrams of seven Fe3C surfaces at different CO coverage are systematically studied by using Wulff construction and thermodynamics.

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关键词

fe3c catalyst,surface morphology

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