aSurface structure configurations at the IS (H2O) and FS (H* + OH*) of STO, STRO, and SRO in the prior water-dissociation process.bThe energy barrier for breaking the OH–H bond at the transition state (TS) in the water-dissociation process.cGibbs free energy diagrams of the alka...
Unit cell structure of (PEA)2(MA)n−1PbnI3n+1 perovskites with different n values, showing the evolution of dimensionality from 2D (n = 1) to 3D (n = ∞) (Reproduced with permission from ref. 34); c DFT simulation of the decomposition lifetime with different n values in ...
The structure of black formamidinium lead halide, α-[HC(NH2)2]PbI3, at 298 K has been refined from high resolution neutron powder diffraction data and found to adopt a cubic perovskite unit cell, a = 6.3620(8) . The trigonal planar [HC(... Mark,T.,Weller,... - 《Journal of Phy...
The crystal structure of Ba6R2Ti4O17 (R = Nd and Y) was determined by combined analysis of X-ray and neutron powder diffraction data. Both materials crystallize in hexagonal symmetry with space group P63/mmc, Z = 2. The unit cell parameters at room temperature are a = 5.99283(9) &Ari...
the crystal structure retains the perovskite geometry after relaxation of the shaken configurations, and the relativistic bandgap is smaller than 2.0 eV. Finally, they identified 10 compounds out of 248 candidates for possible solar cell applications with high-throughput screening, as shown in Fig.1....
CH3NH3SnBrxl3-x: (x = 0-3) has the cubic perovskite structure with the unit cell parameters a = 5.89 (x = 3), a = 6.01 (x = 2) and a = 6.24 A (x = 0) and Z = 1. The compounds show intense colour and conducting property. The 119Sn Mssbauer data are consistent with the...
Thermal expansion and compressibility of Ca3Al4ZnO10 – an unusual tetrahedral framework structure Melt-grown single crystals of Ca3Al4ZnO10 have been structurally characterized at ambient conditions (space group Pbcm , a... V Kahlenberg,C Hejny,H Krüger - 《Journal of Solid State Chemistry》 被...
The crystal structure is close to that of SmAlO3. Although the unit cell of CaGeO3 is pseudocubic, the structure itself is very distorted through the tilting and distortion of polyhedra. The oxygen polyhedra are less tilted and less distorted than those of other GdFeO3-type perovskites. The ...
(768 atoms) of the pseudo-cubic unit cell was modelled; a plane wave cutoff energy of 500 eV,k-point sampling at the gamma point, PAW pseudopotentials59and the PBEsol exchange-correlation functional were employed. For structure relaxation, forces were converged to <0.01 eV Å−1....
2. Crystallographic Structure Tuning Crystallographic structure tuning has been demonstrated as an effective strategy for enhancing the electrocatalytic performance of perovskite oxides [31,32,33]. Currently, the crystal structure and surface properties of perovskite electrocatalysts can be modified by adjus...