Synthesis of Cu/S-TiO₂ photocatalysts for hydrogen generation

Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles

“…Usually, lattice distortion always results in inner electronic field which can facilitate the separation of electron-hole pairs in the crystal, and thereby enhance the photocatalytic activity of TiO 2 . The calculated results of the lattice distortion are in consistent with the photocatalytic activity improvement of Cu and S co-doped TiO 2 obtained from the experimental researches [7][8][9][10][11][12][13]. Although Cu and S co-doping induces lattice distortion of TiO 2 , the crystal phase of Cu-S/TiO 2 and Cu+S/TiO 2 keep unchanged, as shown in Fig.2.…”

“…Previous works [7][8][9][10][11][12][13] reported that Cu/S-TiO 2 was in the form of anatase phase. Therefore, a 108 anatase TiO 2 supercell was built to perform the calculations.…”

“…Therefore, a 108 anatase TiO 2 supercell was built to perform the calculations. As the experimental results indicated that Cu was in the form of cationic ion [6][7][8][9][10][11][12][13], and S was in the form of anionic [12,13] or cationic [8,9,13] ion, so we built two models: Cu cation and S anion co-doped TiO 2 (Cu-S/TiO 2 ), Cu cation and S cation co-doped TiO 2 (Cu+S/TiO 2 ). As shown in Fig.1, the central Ti atom was substituted by one Cu atom, and Cu-S/TiO 2 and Cu+S/TiO 2 models were obtained when one O atom (marked as S1) or one Ti atom (marked as S2) was substituted by one S atom.…”

“…The results showed that Cu/S-TiO 2 had the highest visible light photocatalytic activity and good reusability performance. Zhang et al [9] and Li et al [10] modified S-doped TiO 2 with Cu using electroless plating, wet impregnation and chemical reduction, respectively. It was found that Cu/S-TiO 2 prepared by electroless plating method showed excellent visible light absorption ability, and the catalyst exhibited the highest photocatalytic activity for hydrogen generation in methanol solution under simulated sunlight.…”

“…As mentioned above, although Cu/S-TiO 2 photocatalysts were reported in previous works [7][8][9][10][11][12][13], the authors only measured the physical and chemical properties using modern technologies without theoretical calculation analysis. Therefore, we calculated the related electronic properties of Cu/S-TiO 2 in this paper and the results were discussed, aiming at providing some basic insight of the photocatalytic activity enhancement for the experimental researches.…”