Effect of transition metal-doped Ni(211) for CO dissociation: Insights from DFT calculations

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• 作者：Kuiwei Yang^a ; ^b ; Minhua Zhang^a ; ^b ; Yingzhe Yu^a ; ^{yzhyu@tju.edu.cn}
• 关键词：CO dissociation ; Transition metal doping ; Ni(211) ; Density functional theory ; Linear relations ; Electronic structure analysis
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：31 March 2017
• 年：2017
• 卷：399
• 期：Complete
• 页码：255-264
• 全文大小：1902 K
• 卷排序：399

文摘

Doping the step edge of Ni(211) with Fe or Ru observably enhances CO dissociation. Rh doping is unfavorable for CO activation both kinetically and thermodynamically. Two neat linear relations are proposed besides the Brønsted–Evans–Polanyi relation. The differences of CO adsorption are rationalized via the Blyholder model.