Electronic and energy descriptors for SACs as tri-functional catalysts towards urea formation and unveiling the C–N coupling mechanism

Narad Barman, Chiranjib Majumder, Ranjit Thapa

原始摘要（英文原文）· Original abstract

TM single atom catalysts enable efficient CO 2 and NO 2 − co-reduction with suppressed HER. DFT screening of 30 electronic parameters identified a predictive descriptor strongly correlated with C–N coupling and ureas formation.

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