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Effective Screening Route for Highly Active and Selective Metal−Nitrogen-Doped Carbon Catalysts in CO2 Electrochemical Reduction
Small ( IF 13.3 ) Pub Date : 2021-09-23 , DOI: 10.1002/smll.202103705
Byoung Joon Park 1 , Ying Wang 1 , Yechan Lee 1 , Kyung-Jong Noh 1 , Ara Cho 1 , Myeong Gon Jang 1 , Rui Huang 1 , Kug-Seung Lee 2 , Jeong Woo Han 1
Affiliation  

To identify high-efficiency metal—nitrogen-doped (M—N—C) electrocatalysts for the electrochemical CO2-to-CO reduction reaction (CO2RR), 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 CO2RR electrocatalysts.

中文翻译:

CO2电化学还原中高活性和选择性金属-氮掺杂碳催化剂的有效筛选途径

为了鉴定用于电化学 CO 2 -CO 还原反应 (CO 2 RR)的高效金属-氮掺杂 ( M -NC) 电催化剂,提出了一种使用密度泛函理论计算的方法来评估其选择性,活性和结构稳定性。评估了 23 种M -N 4 -C 催化剂,其中三种(M  = Fe、Co 或 Ni)被确定为有希望的候选者。它们被合成并测试为用于 CO 2到 CO 转化的概念验证催化剂。不同的关键描述符,包括最大反应能、*H 和 *CO 结合能的差异(Δ G *H −Δ G*CO ) 和 *CO 解吸能 ( ΔG *CO→CO( g ) ) 用于阐明反应机理。这些计算描述符有效地预测了整个电化学电位范围内的实验观察结果。这些发现为合理设计多相 CO 2 RR 电催化剂提供了指导。
更新日期:2021-10-21
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