Atomic-scale de-passivation mechanisms of anatase TiO2 induced by corrosive halides based on density-functional theory
Min Liu, Feifei Huang, Zhaogui Lai, Shu‐Hui Chen, Jinlong Li, Yongxin Wang, Lin Fan, Li Ma, Ying Jin
Topics & Concepts
PassivationAnataseDensity functional theoryAdsorptionHalideInorganic chemistryDesorptionMaterials scienceChemistryChemical engineeringChemical physicsPhysical chemistryComputational chemistryNanotechnologyCatalysisPhotocatalysisOrganic chemistryLayer (electronics)EngineeringElectronic and Structural Properties of OxidesZnO doping and propertiesGa2O3 and related materials