Designed borophene/TMDs hybrid catalysts for enhanced hydrogen evolution reactions

Abstract

Interlayer charge transfer in heterostructures plays an important role in tuning electronic properties, which opens a new avenue for potential applications of two-dimensional nanomaterials. In this work, the hydrogen evolution reaction (HER) performance of borophene/TMDs heterostructures is systematically explored by using density functional theory calculations. The HER performance of these heterostructures is superior to that of the pure TMDs due to the interlayer charge transfer. In contrast, the perfect HER performance of the borophene layer is well contained. Particularly, borophene/VS₂s display good HER performance on both sides. These results shed more light on designing excellent electrochemical HER catalysts at the nanoscale.