Understanding the role of axial O in CO2 electroreduction on NiN4 single-atom catalysts via simulations in realistic electrochemical environment
Understanding the role of axial O in CO2 electroreduction on NiN4 single-atom catalysts via simulations in realistic electrochemical environment
复制标题
通过真实电化学环境中的模拟了解轴向 O 在 NiN4 单原子催化剂上 CO2 电还原中的作用
DOI：
10.1039/d1ta07791k
复制
发表时间：
2021-10-09
影响因子：
11.9
通讯作者：
Zhou, Zhen
中科院分区：
文献类型：
--
作者：
Hu, Xu;Yao, Sai;Zhou, Zhen
Electrochemical CO2 reduction reaction (CO2RR) is a very important approach to realize sustainable development. Single-atom catalysts show advantages in both homogeneous and heterogeneous catalysis, and considerable progress has been made in optimizing the performance of catalysts by controlling local coordination environment, especially through out-of-plane methods. In this work, we used an explicit solvent model combined with the "slow-growth" method and thermodynamic integration to investigate the influence of an axial oxygen atom on graphene-supported NiN4 moiety catalysts on CO2RR. The axial oxygen significantly promotes CO2 activation, computationally disclosed by simulations in realistic electrochemical environment. Our results provide a new perspective for CO2RR catalyzed by single-atom catalysts.
