Free energy of proton transfer at the water–TiO<sub>2</sub> interface from <i>ab initio</i> deep potential molecular dynamics
Marcos F. Calegari Andrade, Hsin-Yu Ko, Linfeng Zhang, Roberto Car, Annabella Selloni
Abstract
TiO<sub>2</sub> is a widely used photocatalyst in science and technology and its interface with water is important in fields ranging from geochemistry to biomedicine.
Topics & Concepts
Ab initioInterface (matter)PhotocatalysisProtonChemical physicsMolecular dynamicsAb initio quantum chemistry methodsMaterials scienceBiomedicineNanotechnologyComputational chemistryChemistryPhysical chemistryPhysicsMoleculeCatalysisNuclear physicsBioinformaticsOrganic chemistryGibbs isothermBiologyAdsorptionElectrochemical Analysis and ApplicationsSpectroscopy and Quantum Chemical StudiesElectronic and Structural Properties of Oxides