Electronic effects of transition metal dopants on Fe(100) and Fe₅C₂(100) surfaces for CO activation

Huiyong Gong,Yurong He,Junqing Yin,Suyao Liu,Ming Qing,Qing Peng,Chun-Fang Huo,Hong Wang,Yong Yang,Xiao-Dong Wen

Catalysis Science & Technology（2020）

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摘要

Spin polarized density functional theory computations were performed to elucidate electronic effects based on first-row transition metal doped Fe(100) and Fe5C2(100) surfaces for CO dissociation.

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Electronic effects of transition metal dopants on Fe(100) and Fe5C2(100) surfaces for CO activation

Electronic effects of transition metal dopants on Fe(100) and Fe₅C₂(100) surfaces for CO activation