• 文献标题:   Understanding Trends in Electrochemical Methanol Oxidation Reaction Activity on a Single Transition-Metal Atom Embedded in N-Coordinated Graphene Catalysts
  • 文献类型:   Article
  • 作  者:   ZHANG J, YAN L, XUE K, WU J, KU RQ, DING YM, DONG HL, ZHOU LJ
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY LETTERS
  • ISSN:   1948-7185
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1021/acs.jpclett.2c03874 EA MAR 2023
  • 出版年:   2023

▎ 摘  要

The lack of efficient catalysts and research on the mechanism for the methanol oxidation reaction (MOR) impedes the development of direct methanol fuel cells. In this work, based on density functional theory calculations, we systematically investigated the activity trends of electrochemical MOR on a single transition-metal atom embedded in N -coordinated graphene (M@N4C). By calculating the free energy diagrams of MOR on M@ N4C, Co@N4C was screened out to be the most effective MOR catalyst with a low limiting potential of 0.41 V due to the unique charge transfers and electronic structures. Importantly, one-and two-dimensional volcano relationships in MOR on M@N4C catalysts are established based on the d-band center and the Gibbs free energy of Delta G(*CH3OH) and Delta(G*CO), respectively. In one word, this work provides theoretical guides toward the improved activity of MOR on M@N4C and hints for the design of active and efficient MOR electrocatalysts.