W coordinated with unsymmetrical S1N3 (W-S1N3) as an electrocatalyst for efficient ammonia synthesis

Abstract

In this work, W coordinated with unsymmetrical S1N3 (W-S1N3) for nitrogen reduction reaction (NRR) is studied by density functional theory (DFT) calculations. It is found that the W-S1N3 exhibits excellent NRR activity with a low limiting potential of −0.29 V vs. the reversible hydrogen electrode (RHE), along with an advantage in competing for the hydrogen evolution reaction. The outstanding performance is attributed to the unique unsymmetrical structure, which enables N2 to accept more electrons for activating the N≡N bond effectively.