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

Publication Type Scientific article indexed in SCOPUS or WOS database
Funding for basic activity Unknown
Defending: ,
Publication language English (en)
Title in original language Ab Initio Modeling of Sulphur Doped TiO2 Nanotubular Photocatalyst for Water-Splitting Hydrogen Generation
Field of research 2. Engineering and technology
Sub-field of research 2.4 Chemical engineering
Authors Oļegs Lisovskis
Sergejs Piskunovs
Y.F Zhukovskii
Jurijs Ozoliņš
Keywords Ab initio modeling, anatase TiO2, doped-TiO, hydrogen generations, light irradiations, nanotubular
Abstract 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
Hyperlink: http://iopscience.iop.org/1757-899X/38/1/012057 
Reference 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, pp.012057-012057. ISSN 1757-8981. e-ISSN 1757-899X. Available from: doi:10.1088/1757-899X/38/1/012057
Additional information Citation count:
ID 17738