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 N₂* 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 N₂ 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.