Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
