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Theoretical study of the oxygen reduction reaction on Ni‐N‐C and Co‐N‐C catalysts derived from ZIF ‐8
Author(s) -
Liu Bihe,
Ren Xuefeng,
Lv Qianyuan,
Wang Yiran,
Liu Anmin
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6420
Subject(s) - catalysis , platinum , metal , oxygen reduction reaction , chemistry , path (computing) , chemical engineering , materials science , computer science , organic chemistry , engineering , electrochemistry , electrode , programming language
Summary With industrial development and environmental deterioration, fuel cell catalysts have attracted the attention of scientists. Traditional platinum‐based catalysts have been unable to meet research and commercial needs due to their expensive and unstable characteristics; so, it is necessary to find a replacement for platinum‐based catalysts. Metal‐nitrogen‐carbon catalysts have gradually become popular due to their low cost and easy availability. In this paper, we designed 15 catalysts through ZIF‐8 and identified four catalysts through the calculation of E HOMO , E LUMO , ΔE, and Fukui index. By calculating the ORR path of these four catalysts, we found that (C 3 N 2 H 3 ) 2 Ni and (C 3 N 2 H 3 ) 3 Co were excellent ORR catalysts. For (C 3 N 2 H 3 ) 6 Co 2 , we have designed four paths. However, we found that two of the four paths did not converge under set parameters. We speculated that the two nonconvergent paths may be suitable for ORR, hoping that our calculation will bring new possibilities to nonnoble metal catalysts.