Structural Design of π-d Conjugated TMx B3 N3 S6 (x=2, 3) Monolayer Toward Electrocatalytic Ammonia Synthesis.

Single-atom catalysts (SACs) have attracted wide attention to be acted as potential electrocatalysts for nitrogen reduction reaction (NRR). However, the coordination environment of the single transition metal (TM) atoms is essential to the catalytic activity for NRR. Herein, we proposed four types of 3-, 4-coordinated and π-d conjugated TM x33623363336233633363362336Lfdiss