N-Promoted Ru<sub>1</sub>/TiO<sub>2</sub> single-atom catalysts for photocatalytic water splitting for hydrogen production: a density functional theory study
Zhibo Luo, Zhijie Wang, Jia Li, Kang Yang, Gang Zhou
Abstract
under sunlight. The reason is the charge compensation effect localized to the doped Ru-N dimers. We expect that this generic scheme that simultaneously realizes band-structure tailoring and reaction control also applies to other single-atom loaded oxide-based photocatalytic systems.
Topics & Concepts
CatalysisWater splittingDensity functional theoryPhotocatalysisHydrogenAtom (system on chip)Hydrogen productionHydrogen atomMaterials sciencePhysical chemistryChemistryAtomic physicsPhotochemistryComputational chemistryPhysicsEmbedded systemComputer scienceAlkylOrganic chemistryBiochemistryAdvanced Photocatalysis TechniquesElectrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen Reduction