A descriptor of IB alloy catalysts for hydrogen evolution reaction

Abstract

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

Keywords

adsorption energy / Cu–Ag alloy / d-band center / descriptor / electronic structure / hydrogen evolution reaction

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