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• W3198952370 abstract "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." @default.
• W3198952370 created "2021-09-27" @default.
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• W3198952370 date "2021-09-23" @default.
• W3198952370 modified "2023-10-09" @default.
• W3198952370 title "Effective Screening Route for Highly Active and Selective Metal−Nitrogen‐Doped Carbon Catalysts in CO ₂ Electrochemical Reduction" @default.
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• W3198952370 doi "https://doi.org/10.1002/smll.202103705" @default.
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