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

IOP Conference Series: Materials Science and Engineering 2012
Oļegs Lisovskis, Sergejs Piskunovs, Y.F Zhukovskii, Jurijs Ozoliņš

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.

Atslēgas vārdi
Ab initio modeling, anatase TiO2, doped-TiO, hydrogen generations, light irradiations, nanotubular
DOI
10.1088/1757-899X/38/1/012057
Hipersaite
http://iopscience.iop.org/1757-899X/38/1/012057

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

Publikācijas valoda
English (en)