| 초록 |
Electrochemical CO2 reduction reaction (CO2RR) is a promising approach to close the CO2 cycle as waste CO2 into a useful chemical. We present a screening route that uses density functional theory calculations to figure out high-efficiency metal−nitrogen−doped (M−N−C) catalysts for the CO2RR. Twenty-three M−N−C catalysts were evaluated, and three M−N−C (M = Fe, Co, or Ni) were identified as promising candidates and tested as proof-of-concept catalysts. We propose 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)) to clarify the reaction mechanism at different potential region. These computational descriptors effectively predicted the experimental observations in the entire range of electrochemical potential. This screening route provides a guideline for the rational design of heterogeneous CO2RR electrocatalysts. |
