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RESEARCH PRODUCT
Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications
Oleg LisovskiSergey PiskunovEckhard SpohrMichael WesselAndrei ChesnokovDmitry BocharovDmitry BocharovYuri F. Zhukovskiisubject
NanotubeAnataseMaterials scienceDopantMechanical EngineeringDopingChemie02 engineering and technologyElectronic structure010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciences0104 chemical sciencesCondensed Matter::Materials ScienceMechanics of MaterialsComputational chemistryAb initio quantum chemistry methodsPhysical chemistryGeneral Materials ScienceDensity functional theory0210 nano-technologyElectronic band structuredescription
Abstract TiO 2 (titania) is one of the promising materials for photocatalytic applications. In this paper we report on recently obtained theoretical results for N and S doped, as well as N+S co-doped 6-layer (101) anatase nanotube (NT). First principles calculations in our study have been performed using a modified B3LYP hybrid exchange-correlation functional within density functional theory (DFT). Here we discuss the energy of defect formation mechanism and electronic band structure for nanotubes under study. We also report on influence of dopant concentration on the NT's band structure and discuss the defect–defect interactions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-02-01 |