Enhanced HER catalysis based on MXene/N-doped graphene heterostructures: A first-principles study

Based on the first-principles density functional theory, we investigated the structural and electronic properties and hydrogen evolution reaction (HER) activity of the heterostructures composed of different MXene and N-doped graphene (NDG). Our results show noticeable electron transfer occurring between the interfaces of the heterostructure, and the addition of MXene modifies the electronic structure of the NDG surface. Furthermore, it was observed that the heterostructure enhanced the adsorption of H on NDG surface and improved HER activity. The effects of heterostructure types and H coverage rate on HER activity were also investigated. This study suggests that appropriate design of MXene/NDG heterostructure can make it a potential HER catalyst. • Investigating HER activity of MXenes/NDG heterostructures. • The interface electronic behavior of heterostructures enhance the adsorption of H. • Sc 2 CO 2 /NDG heterostructures shows excellent HER performance.