催化作用
电化学
密度泛函理论
选择性
材料科学
碳纤维
电化学能量转换
解吸
氮气
化学工程
金属
无机化学
纳米技术
化学
电极
物理化学
计算化学
吸附
有机化学
复合材料
工程类
冶金
复合数
作者
Byoung Joon Park,Ying Wang,Yechan Lee,Kyung‐Jong Noh,Ara Cho,Myeong Gon Jang,Rui Huang,Kug‐Seung Lee,Jeong Woo Han
出处
期刊:Small
[Wiley]
日期:2021-09-23
卷期号:17 (42)
被引量:14
标识
DOI:10.1002/smll.202103705
摘要
To identify high-efficiency metal-nitrogen-doped (M-N-C) electrocatalysts for the electrochemical CO2 -to-CO reduction reaction (CO2 RR), a method that uses density functional theory calculation is presented to evaluate their selectivity, activity, and structural stability. Twenty-three M-N4 -C catalysts are evaluated, and three of them (M = Fe, Co, or Ni) are identified as promising candidates. They are synthesized and tested as proof-of-concept catalysts for CO2 -to-CO conversion. Different key descriptors, including the maximum reaction energy, differences of the *H and *CO binding energy (ΔG*H -ΔG*CO ), and *CO desorption energy (ΔG*CO→CO(g) ), are used to clarify the reaction mechanism. These computational descriptors effectively predict the experimental observations in the entire range of electrochemical potential. The findings provide a guideline for rational design of heterogeneous CO2 RR electrocatalysts.
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