• 文献标题:   Transition metal doped graphene-like germanium carbide: Screening of high performance electrocatalysts for oxygen reduction, oxygen evolution, or hydrogen evolution
  • 文献类型:   Article
  • 作  者:   CHEN X, ZHANG H, ZHANG YZ
  • 作者关键词:   oxygen reduction, oxygen evolution, hydrogen evolution, graphenelike germanium carbide, density functional theory
  • 出版物名称:   COLLOIDS SURFACES APHYSICOCHEMICAL ENGINEERING ASPECTS
  • ISSN:   0927-7757 EI 1873-4359
  • 通讯作者地址:  
  • 被引频次:   10
  • DOI:   10.1016/j.colsurfa.2021.127628 EA SEP 2021
  • 出版年:   2021

▎ 摘  要

It is very promising and challenging to design electrocatalysts with high activity for oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER). Graphene-like germanium carbide (g-GeC) is a new candidate in the field of electrocatalysis due to its stable structure, high specific surface, and adjustable electronic properties. In this work, we systematically studied the electrocatalytic activities to-wards ORR, OER, and HER of the 3d, 4d, and 5d transition metal atom doped g-GeC (M-GeC). According to the scaling relations between binding energies of *OOH and *O as the function of *OH binding strength, conclusion can be made that M-GeC with strong binding strength of *OH tend to show strong binding strength of *O and *OOH. For ORR, the calculated overpotentials show that the catalytic activity of g-GeC is effectively improved after the introduction of Ag and Au, and the eta(ORR) values of Ag-GeC and Au-GeC are 0.44 and 0.46 V, respectively. For OER, Pd-GeC and Ni-GeC are determined as highly active catalysts with low eta(OER) values of 0.41 and 0.55 V, respectively. For HER, the Delta G(*H) value of Mn-GeC is calculated as-0.04 eV, which is very close to the optimal value of 0 eV.