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Computational Screening for Electrocatalysts
In article number 2103705, Jeong Woo Han and co‐workers introduce the computational screening route for highly and selective metal‐nitrogen‐doped carbon (M‐N‐C) catalysts in electrochemical CO2 reduction. Identified M‐N‐C catalysts are synthesized and characterized for experimental validation. This screening route provides a feasible path toward rational...
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...
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