First-principles studies on the electronic and photocatalytic water splitting properties of surface functionalized Y 2 C-based MXenes

This is the authors' abstract. We don't add key points for this paper.

C(OH)Cl (∼19.4%). Based on the first-principles calculations, we here for the first time propose an easy strategy to design Janus MXene photocatalyst candidates with possible high STH efficiency according to the electronic properties of their symmetric counterparts. Our study is helpful for the future design of Janus MXenes and more generally Janus 2D photocatalysts for water splitting with high STH efficiency.