Single Transition Metal Atom-Doped Graphene Supported on a Nickel Substrate: Enhanced Oxygen Reduction Reactions Modulated by Electron Coupling

材料科学 石墨烯 催化作用 过渡金属 金属 密度泛函理论 电子转移
作者
Xin Mao,Gurpreet Kour,Cheng Yan,Zhonghua Zhu,Aijun Du
出处
期刊:Journal of Physical Chemistry C [American Chemical Society]
卷期号:123 (6): 3703-3710 被引量:20
标识
DOI:10.1021/acs.jpcc.8b12193
摘要

Single transition metal (TM) atom-doped graphene has been experimentally proved to be effective for catalyzing electrochemical reactions. However, oxygen reduction reactions (ORR) exhibit poor catalytic performance due to the high binding energy between the active site and the adsorbed species. Here, we propose a feasible strategy to modulate the binding strength of the oxygenated species on the graphitic nanosheet by introducing metal substrate gating. Density functional theory calculation results reveal the remarkable enhancement of ORR performance with the confinement of the Ni(111) surface, and the overpotentials for six different transition metal (TM) atom-doped pentagon|octagon|pentagon (5|8|5) graphene (TM@5|8|5G) systems on the Ni(111) surface can be significantly reduced, particularly for the case of Co@5|8|5G (from 0.98 to 0.33 V). This is mainly attributed to the electron coupling between the metal substrate and TM@5|8|5G. Moreover, the catalytic activity can be well modulated by adjusting d-band centers of TM atoms, leading to an ideal energy level of the d-band center for TM@5|8|5G on the Ni substrate (−1.48 eV), at which ORR can achieve the highest performance.
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