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Your search keyword '"Lisovski, Oleg"' showing total 2 results
Start Over Author "Lisovski, Oleg" Publisher elsevier b.v.
2 results on '"Lisovski, Oleg"'

2. Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications.

Author

Lisovski, Oleg, Chesnokov, Andrei, Piskunov, Sergei, Bocharov, Dmitry, Zhukovskii, Yuri F., Wessel, Michael, and Spohr, Eckhard

Subjects
*AB initio quantum chemistry methods, *TITANIUM dioxide nanoparticles, *DOPING agents (Chemistry), *NITROGEN, *SULFUR, *PHOTOCATALYSIS, *WATER electrolysis, *DENSITY functional theory
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. [ABSTRACT FROM AUTHOR]

Published
2016
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