Unraveling the quantum dynamics origin of high photocatalytic activity in nitrogen-doped anatase TiO<sub>2</sub>: time-domain <i>ab initio</i> analysis
Yating Yang, Zhaosheng Zhang, Wei‐Hai Fang, Sebastian Fernández-Alberti, Run Long
Abstract
TiO<sub>2</sub> doping with nitrogen greatly suppresses nonradiative electron-hole recombination and enhances photocatalytic activity.
Topics & Concepts
AnatasePhotocatalysisDopingAb initioNitrogenMaterials scienceAb initio quantum chemistry methodsQuantumChemical physicsRecombinationElectronPhotochemistryChemistryCatalysisPhysicsOptoelectronicsQuantum mechanicsMoleculeGeneOrganic chemistryBiochemistryAdvanced Photocatalysis TechniquesTiO2 Photocatalysis and Solar CellsCatalytic Processes in Materials Science