6533b85cfe1ef96bd12bc84b

RESEARCH PRODUCT

Ab initiomodeling of sulphur doped TiO2nanotubular photocatalyst for water-splitting hydrogen generation

O LisovskiYuri F. ZhukovskiiSergei PiskunovJ Ozolins

subject

AnataseNanotubeMaterials scienceDopantDopingPhotocatalysisAb initioWater splittingPhysical chemistryNanotechnologyElectronic structure

description

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 making the TiO2 nanotube to be a good candidate for efficient photocatalyst working under day light irradiation.

yearjournalcountryeditionlanguage
2012-08-20IOP Conference Series: Materials Science and Engineering
https://doi.org/10.1088/1757-899x/38/1/012057