Geometric structure of anataseTiO2(101)

Abstract

Surface x-ray diffraction has been used to determine the quantitative structure of the (101) termination of anatase TiO 2 . The atomic displacements from the bulk-terminated structure are significantly different from those previously calculated with density functional theory (DFT) methods with discrepancies for the Ti displacements in the [101] direction of up to 0.3Å. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.

Photocatalytic Hydrogen Production Under Near-UV Using Pd-Doped Mesoporous TiO2 and Ethanol as Organic Scavenger

“…Furthermore, the calculated a, b and c lattice constants of the tetragonal anatase unit cell are shown in Table A2 indicating that pure anatase was successfully obtained with the phase structures maintained at α = β = γ = 90° angles. These resulting a, b, and c parameters are in closed agreement with those reported in the literature [53]. Note that lattice parameters a = b ≠ c and these were calculated for Anatase phase (h k l) = (1 0 1).…”

Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101)

“…SXRD data recorded from the clean surface in UHV prior to the interface measurements are essentially identical to those published previously. 16 Labeling of titanium and oxygen atoms used here is identical to that used in our previous work 16 (see Figure 1 ). The atomic displacements on the as-prepared surface, given in Table 1 , indicate a relaxation of atoms away from the bulk, a phenomenon previously observed on R 110 in UHV.…”

Oxidation of Thin Titanium Films: Determination of the Chemical Composition of the Oxide and the Oxygen Diffusion Factor

“…2, the maximum agreement between the calculated and experimental curves is achieved at z = 3.9 Å, d = 4.5 Å. It is known that the unit cell parameters for TiO 2 -rutile are a = 4.60 Å, c = 2.96 Å [46], and for TiO 2 -anatase a = 3.78 Å, c = 9.50 Å [47], which is relatively similar to the obtained oxide layer thickness d = 4.5 Å. That is, the calculated TiO 2 thickness is such that for small oxide thickness values, we cannot talk about any specific crystalline structure-it simply will not have a short-range order-and for large oxide thickness values, the observed band gap will increase.…”

“…2, the maximum agreement between the calculated and experimental curves is achieved at z = 3.9 Å, d = 4.5 Å. It is known that the unit cell parameters for TiO2-rutile are a = 4.60 Å, c = 2.96 Å [46], and for TiO2-anatase a = 3.78 Å, c = 9.50 Å [47], which is relatively similar to the obtained oxide layer thickness d = 4.5 Å. That is, the calculated TiO2 thickness is such that for small oxide thickness values, we cannot talk about any specific The calculation procedure consists of minimizing the quadratic deviation of the theoretical curve from the experimental curve in terms of z and d. Since the factor B weakly (not exponentially) depends on the desired parameters and cannot be accurately calculated, relative currents I ox (z, d, U)/I ox (z, d, U max ), where U max = 1.6 V are taken for minimization.…”