▎ 摘　　要

First-principles calculations based on density functional theory were performed to investigate the interfacial properties of an anatase TiO2(0 0 1)-MoS2-graphene nanocomposite and gain insights into the role of interfaces on its overall photocatalytic performance. The geometric and electronic structures and charge-transfer characteristics of TiO2(0 0 1)-MoS2-graphene were explored in detail. A projected density of states analysis revealed that multipoint electron transfer from TiO2 to MoS2 and graphene greatly reduced the recombination of charge carries and prolonged electron lifetimes. Moreover, charge carriers were either more effectively separated as holes or electrons in the built-in electric fields on the TiO2 or GR sides of the TiO2(0 0 1)-MoS2-graphene nanocomposite, respectively. Electron-hole recombination was thereby effectively suppressed, contributing to the material's enhanced photocatalytic performance. The calculated results were in agreement with reported experimental observations (Xiang et al., 2012) and provided new insights into the design of TiO2-semiconductor-graphene tricomponent photocatalysts. (C) 2016 Elsevier B.V. All rights reserved.