Abstract:The production of ammonia under ambient conditions through electrocatalytic nitrogen reduction reaction is significant but challenging. The lack of an available active NRR electrocatalyst with a high selectivity impedes the development of the electrochemical ammonia synthesis. In this work, via first‐principles density functional theory calculations, we investigated various transition metal atoms (Fe, Cr, V, and Mo) substitution modified defective (with an oxygen vacancy) α‐MnO2 (001) as NRR electrocatalyst. I… Show more
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