Tuning the electronic structures of monolayer triphosphides MP3 (M = Sn and Ge) for CO2 electroreduction through interface engineering: a theoretical prediction

Abstract

Interface engineering by integrating various two-dimensional materials to form heterostructures can not only preserve the desired properties of individual components, but also induce new functions. Herein, by means of density functional theory (DFT) computations, we have investigated the effects of interface engineering of the graphene substrate on the electronic structures of monolayer triphosphides MP₃ (M = Sn and Ge) and their catalytic performance for the electroreduction of carbon dioxide (CO₂ER). Our results revealed that the MP₃/graphene interfaces exhibit good structural stability, enhanced electrical conductivity, superior CO₂ER performance, and obvious suppressing effects on hydrogen evolution due to the charge transfer at the interface. Thus, our results suggested that SnP₃/graphene and GeP₃/graphene heterostructures can be utilized as promising CO₂ER catalysts with high-efficiency and high-selectivity, offering cost-effective opportunities to convert CO₂ for renewable energy supply via interface engineering.