A descriptor of IB alloy catalysts for hydrogen evolution reaction

Alloying is regarded as one of the most promising strategies for boosting performance catalysts hydrogen evolution reaction (HER) due to adjustable electronic structure and intermediate adsorption. However, there no theory (including d-band center theory) can accurately guide preparation design alloy catalysts, thus resulting all reported are obtained by time-consuming laborious experimental exploration. Herein, we proposed a mean (εas) new accurate descriptor activity prediction. Theoretical simulation experiment results revealed that this exhibits strong scaling relation with H adsorption energy. Besides, Cu–Ag displays an optimal overpotential 223 mV at 10 mA/cm2 in 0.5 mol/L H2SO4, which more than 300 lower those pristine Cu (530 mV) Ag (569 powder. Our work provides idea toward designing highly efficient HER broadens applicability prediction alloys.