Kinetics and thermodynamics of H₂O dissociation and CO oxidation on the Pt/WC (0001) surface: A density functional theory study

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• 作者：Yuanyuan Liang ; Litao Chen ; ^{ltchen@zjut.edu.cn} ; Chun'an Ma
• 关键词：Density function theory ; Pt/WC (0001) surface ; Adsorption ; Carbon monoxide poisoning
• 刊名：Surface Science
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：656
• 期：Complete
• 页码：7-16
• 全文大小：1086 K
• 卷排序：656

文摘

H2O dissociation and CO oxidation on Pt/WC(0001) and Pt(111) are studied by DFT. WC modifies Pt d-band structure via charge flow from WC to Pt. Pt/WC surface is more resistant to site blocking by the intermediates than the pure Pt. CO oxidation progress on Pt/WC is more smoothly than that on pure Pt.