H2O splitting on Run/TiO2(101) surface: lowered energy barrier due to charge transfer at interface

Abstract Metal-support interactions have been explored as an effective method to improve the photocatalytic activity in heterogeneous catalysis . In this study, first-principles calculations confirmed that H 2O can be split on Ru8 cluster decorated anatase TiO2(101) surface (denoted as Ru8/TiO2(101)), whose adsorption energy (Eads) and energy barrier (Eb) are lower than H2O on isolated Ru8 cluster, due to significant charge transfer from Ru8 cluster to TiO2(101). Compared with Ru8/TiO2(101), single Ru atom decorated TiO2(101) has higher Eads with H2O, manifesting better catalytic property. The similar dissociation process of H2O on isolated Ru8 cluster and Ru8/TiO2(101) indicated that we can study the molecule/cluster in detail firstly, and then apply it to molecule/cluster/surface, which will save much computing resource.