W-N3 center supported on blue phosphorus as a promising efficient electrocatalyst with ultra-low limiting potential for nitrogen fixation

The nitrogen reduction reaction (NRR) becomes increasingly important while it is challenging processes in electrochemistry for the challenge to find the high-efficiency and high-selectivity catalysts. Herein, we systematically screened the capacity of a sequence of representative transition metal-N-3 (TM-N-3) centers supported on blue phosphorus (TM-N-3@beta-P) as NRR catalysts by using of density functional theory (DFT). Our results show that W-N-3 center supported on blue phosphorus (W-N-3@beta-P) exhibits an excellent catalytic performance with an ultra-low limiting potential of -0.02 V, while the competitive hydrogen evolution reaction (HER) can be suppressed on this catalyst. This work thus predicts W-N-3@beta-P has potential applications for electrocatalytic NRR.

Automated summary

This study systematically screened the capacity of W-N-3@beta-P as NRR catalysts by DFT, demonstrating excellent catalytic performance with potential applications for electrocatalytic NRR.