Activation of Water on MnO_x-Nanocluster-Modified Rutile (110) and Anatase (101) TiO₂ and the Role of Cation Reduction.

ABSTRACT: Surface modification of titania surfaces with dispersed metal oxide nanoclusters has the potential to enhance photocatalytic activity. These modifications can induce visible light absorption and suppress charge carrier recombination which are vital in improving the efficiency. We have studied heterostructures of Mn₄O₆ nanoclusters modifying the TiO₂ rutile (110) and anatase (101) surfaces using density functional theory (DFT) corrected for on-site Coulomb interactions (DFT + U). Such studies typically focus on the pristine surface, free of the point defects and surface hydroxyls present in real surfaces. In our study we have considered partial hydroxylation of the rutile and anatase surfaces and the role of cation reduction, via oxygen vacancy formation, an

SUBMITTER: Rhatigan S 

PROVIDER: S-EPMC6379279 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature