DOI: 10.1039/d6cp02439d ISSN: 1463-9076
Computational screening of FeM@g-C 6 N 6 (M = selected 3d–5d transition metals) diatomic catalysts for selective electrocatalytic nitrogen reduction
Rongjian Sa, Liangchun Wu, Linfeng Hu, Xintian Chen, Helong Wu, Weiguo Li, Zuju Ma, Yuan HuDescriptor-guided screening of FeM@g-C 6 N 6 diatomic catalysts links selective nitrogen reduction to *NNH formation and metal-to-N 2 back-donation, while adjacent *OH co-adsorption reveals local microenvironment effects on N 2 activation.