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Publikācija: Ab Initio Modeling of Sulphur Doped TiO2 Nanotubular Photocatalyst for Water-Splitting Hydrogen Generation

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Nosaukums oriģinālvalodā Ab Initio Modeling of Sulphur Doped TiO2 Nanotubular Photocatalyst for Water-Splitting Hydrogen Generation
Pētniecības nozare 2. Inženierzinātnes un tehnoloģijas
Pētniecības apakšnozare 2.4. Ķīmijas inženierzinātne
Autori Oļegs Lisovskis
Sergejs Piskunovs
Y.F Zhukovskii
Jurijs Ozoliņš
Atslēgas vārdi Ab initio modeling, anatase TiO2, doped-TiO, hydrogen generations, light irradiations, nanotubular
Anotācija In order to construct an efficient visible-light-driven TiO2 photocatalyst for water splitting applications, one has to perform improvements of its electronic structure. In this theoretical study we consider single-walled anatase TiO2 nanotubes having following morphologies: (101) 3-layered wall with chirality indexes (n,0) and (n,n), (101) 6-layered wall with (n,0) and (0,n), (001) 6-layered wall with (n,0) and (0,n), and (001) 9-layered wall with (n,0) and (0,n). The latter configuration occurs to be the most energetically stable, due to possessing negative strain energy. In our study the most stable 9-layered anatase (001) (0,n) nanotube has been doped with sulphur. According to obtained results sulphur dopant creates the mid-gap states the TiO2 nanotube to be a good candidate for efficient photocatalyst working under day light irradiation.
DOI: 10.1088/1757-899X/38/1/012057
Hipersaite: http://iopscience.iop.org/1757-899X/38/1/012057 
Atsauce Lisovskis, O., Piskunovs, S., Zhukovskii, Y., Ozoliņš, J. Ab Initio Modeling of Sulphur Doped TiO2 Nanotubular Photocatalyst for Water-Splitting Hydrogen Generation. IOP Conference Series: Materials Science and Engineering, 2012, Vol.38, Iss.1, 012057.-012057.lpp. ISSN 1757-8981. e-ISSN 1757-899X. Pieejams: doi:10.1088/1757-899X/38/1/012057
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