Unleashing the power of boron: enhancing nitrogen reduction reaction through defective ReS2 monolayers

Density functional theory (DFT) calculations were utilized to investigate the electrocatalytic potential of single boron (B) atom doping in defective ReS2 monolayers as an active site. Our investigation revealed that B-doped defective ReS2, containing S and S-Re-S defects, demonstrated remarkable conductivity, and emerged as an exceptionally active catalyst for nitrogen reduction reactions (NRR), exhibiting limiting potentials of 0.63 and 0.53 V, respectively. For both cases, we determined the potential by examining the hydrogenation of adsorbed N-2* to N2H*. Although the competing hydrogen evolution reaction (HER) process appeared dominant in the S-Re-S defect case, its impact was minimal. The outstanding NRR performance can be ascribed to the robust chemical interactions between B and N atoms. The adsorption of N-2 on B weakens the N-N bond, thereby facilitating the formation of NH3. Moreover, we verified the selectivity and stability of the catalysts for NRR. Our findings indicate that B-doped defective ReS2 monolayers hold considerable promise for electrocatalysis in a variety of applications.

Automated summary

This study investigates the electrocatalytic potential of single boron atom doping in defective ReS2 monolayers through DFT calculations. The results show that B-doped defective ReS2 exhibits remarkable conductivity and acts as an active catalyst for nitrogen reduction reactions. Additionally, the catalyst demonstrates good selectivity and stability for the studied reactions.