Theoretical investigation on enhanced HER electrocatalytic activities of SiC monolayers through nonmetal doping and strain engineering

Abstract

Efficient hydrogen evolution reaction (HER) electrocatalysts are crucial for renewable energy storage and conversion. Pt remains the most efficient HER catalyst, but its widespread application is hindered by cost and resource constraints. In this study, we investigate the HER electrocatalytic activities of free-metal SiC monolayers through doping and strain engineering. Through density functional theory (DFT) calculations, we explore the effects of B, N, S, and P doping on the HER performance of SiC. Our results reveal that B and P doping enhance the catalytic activity, with P doping showing the most promising activity due to its smaller ΔG_H* values. Furthermore, we apply tensile strain to modulate the HER activity of P-doped SiC, achieving further improvements. We also construct composite structures of P-doped SiC with graphene, enhancing conductivity and catalytic performance. Our findings provide valuable insights into tailoring the HER catalytic properties of SiC monolayers, offering a pathway towards sustainable hydrogen production.