High-throughput HSE study on the doping effect in anatase TiO₂

Abstract

Systematic study on the doping effects of anatase TiO2 doped with 40 kinds of elements by high-throughput HSE06 calculations.

Structural and electronic insight into the effect of indium doping on the photocatalytic performance of TiO2 for CO2 conversion

“…Thus, the formation energies for bi-substituted In-TiO 2 phase is À200.9 eV, which is consistent whit previous works. 73 This negative energy is consistent with the thermodynamic stability of this phase.…”

“…¼ 19.14 eV), indicating that this is a metastable state, thermodynamically less stable than bare TiO 2 , in agreement with other authors. 73 To determine intrinsic thermodynamic stability of doped TiO 2 , the formation energy of In x Ti 1Àx O 2 was calculated through eqn ( 2):…”

Atomic charge distribution functions as a tool to analyze electronic structure of molecular and cluster systems

“…Note that upon practical applications of anatase as a photocatalyst, this doping is used to reduce the bandgap from E g ≈ 3.2 eV (pure crystalline anatase) toward E g < 3 eV for doped systems. This effect is important to prepare the photocatalysts working under visible light since E g = 3.2 eV corresponds to the ultraviolet band [38][39][40]. The PM7/PBC/IDES values of the bandgap for undoped and doped anatase (Figure 7) are in agreement with the experimental values as well as the IDES for graphite and C 60 .…”

Insight into the enhanced photocatalytic activity of Mo and P codoped SrTiO3from first-principles prediction

“…5, the energy difference between the VBM and the IBs minimum is much smaller than that between the CBM and the IBs maximum. This means that the probability for a VB hole to pump up into the IBs will be greater than the probability for a CB electron to combine with a hole in the IBs; 52 i.e., the IBs can facilitate electron excitation and enhance the photocatalytic efficiency. We also noted that the IBs that appeared below the Fermi level in (Mo + P) codoped system are fully occupied states.…”