Theoretical investigation on water adsorption conformations at aqueous anatase TiO<sub>2</sub>/water interfaces
Jieqiong Li, Yan Sun, Jun Cheng
Abstract
Whether water dissociates on a perfect TiO 2 surface is unclear. To address this issue, we simulated TiO 2 –water interfaces with a combination of thermodynamic ( i.e. , acidity constant) and kinetic ( i.e. , activation barrier) calculations.
Topics & Concepts
AnataseAdsorptionAqueous solutionKinetic energyMaterials scienceChemical physicsChemical engineeringConstant (computer programming)ThermodynamicsChemistryPhysical chemistryPhotocatalysisPhysicsCatalysisComputer scienceOrganic chemistryEngineeringQuantum mechanicsProgramming languageElectrochemical Analysis and ApplicationsIron oxide chemistry and applicationsElectronic and Structural Properties of Oxides