Electronic structures of hydroxylated low index surfaces of rutile and anatase-type titanium dioxide
Wu Lu, Lin Jin, Linyuan Ren, Qianni Li, Xin Chi, Ling Luo, Yuexing Zhang, Ming‐Hua Zeng
Abstract
A first-principles investigation of 16 hydroxylated TiO 2 surfaces reveals the tunable electronic structure and thus the diverse catalysis performance.
Topics & Concepts
RutileDensity functional theoryAnataseElectronic structureTitanium dioxideHydroxylationChemistryBand gapTitaniumType (biology)Computational chemistryCatalysisMaterials scienceChemical physicsPhotocatalysisOrganic chemistryOptoelectronicsMetallurgyEcologyEnzymeBiologyAdvanced Photocatalysis TechniquesCopper-based nanomaterials and applicationsTiO2 Photocatalysis and Solar Cells