Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation

• 作者: Xu Liu Jun-Chao Huang Xiang-Mei Duan
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（6）
• 所属期刊栏目: CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES
• 页码范围: 566-572
• 页数: 7页
• 语种: 英文
• DOI: 10.1088/1674-1056/abfbd7

摘要

Single-atom catalysts (SACs) have attracted great interest due to their significant roles played in applications of environmental protection,energy conversion,energy storage,and so on.Using first-principles calculations with dispersion-correction,we investigated the structural stability and catalytic activity of Co implanted CN sheet towards CO oxidation.The adsorption energy of CO and O2 on the catalysts Co@CN and 2Co@CN are close,thus preventing CO poisoning.Among three possible CO oxidation mechanisms,termolecular Eley-Rideal is the most appropriate reaction path,and the corresponding rate-limiting reaction barriers of the two systems are 0.42 eV and 0.38 eV,respectively.