rutile TiO2substitutional N dopingIntroducing band gap states to TiO2 photocatalysts is an efficient strategy for expanding the range of accessible energy available in the solar spectrum. However, few approaches are able to introduce band gap states and improve photocatalytic performance simultaneously. ...
We successfully dope W, a band gap narrower, into fine size of polymorphic particles by Sn-codoping, a promoter of the anatase-to-rutile transformation (ART), and demonstrate greatly improved photocatalytic activity. The accelerated ART by Sn-doping could keep the size of polymorph junctioned ...
In our calculations, the intrinsic band gap of rutile TiO2 is 1.7 eV, in agreement with reported values37,38. (c) Gas-hydrogenated TiO2 with H staying at VO which corresponds to the minimum energy state. (d) Atom-hydrogenated TiO2 with Hi. The insets of (c) and (d) show the P...
Notice that Ti2O3 presents the full ionized charge state (+4) as the most stable (lowest formation energy) spanning the entire rutile TiO2 band gap, while both Ti4O7 and Ti5O9 present the same trend from the VBM up to ε(+4/0) = ECBM − 0.36 eV and 0.48 eV ...
Visible-light-driven photocatalytic H2 evolution from water splitting with band structure tunable solid solution (AgNbO3)1x(SrTiO3)x The band gap position of (AgNbO3)1x(SrTiO3)x can be tuned continuously.S0.75 presents the highest photocatalytic hydrogen evolution.The metallic silver exh... W ...
As the size of the QD decreases, the band gap evolves as E-g(dot) = E-g(bulk) + 73.70/d(1.93), where E-g(dot) and d are the band gap and diameter of the QD, and E-g(bulk) is the band gap of the bulk rutile TiO2. The valence band maximum and the conduction band ...
The band gap of 3.20 eV for bulk-anatase increases to 3.51 on SrTiO3. In order to interpret this expansion, ab-initio calculations were performed using the Vienna ab-initio software. The calculations for rutile as well anatase show an almost linear increase of the band gap width with ...
Based on density functional theory calculation we show that for TiO2, the most popular photo-catalyst, the electron hole self-trapping leads to band gap states which position is dependent on the type of surface termination. Such variations in hole state energies can lead to differences in ...
but rutile is more challenging to produce as nanoparticles13. Rutile-anatase heterojunctions have demonstrated higher PCA than either single phase material14. The proposed mechanism for enhanced PCA of mixed-phase TiO2is a type-II, staggered valence and conduction band alignment at the interface favora...
Uniaxial-stress experiments have been performed for the 3287- and 2445-cm−1 local vibrational modes assigned to the positive charge state of interstitial hydrogen (Hi+) and deuterium (Di+), respectively, occurring in mono-crystalline rutile TiO2. The onset of the defect alignment under the str...