Development of photoactive ZnS-SiO composites on biogenic silica matrix for organic pollutant degradation.

Sulfide ZnS-SiO composite photocatalysts with biogenic silica matrix were prepared by sol-gel method based on wet gel and xerogel. FT-IR, SEM, XRD, EDXRF, UV-Vis, and XPS methods were systematically used to characterize the obtained materials. The use of support allowed to obtain stable porous (S = 79-105 m g; V = 0.

Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS.

Neodymium-iron-boron magnetic oxide powders synthesized by sol-gel Pechini method were studied by using X-ray photoelectron spectroscopy (XPS) and quantum chemical modeling. The powder structure was examined by using X-ray diffraction (XRD) and modeled by using density functional theory (DFT) approximation. The electronic structures of the core and valent regions were determined experimentally by using X-ray photoelectron spectroscopy and modeled by using quantum chemical methods.

Optical properties and electronic structure of Eu(III) complexes with HMPA and TPPO.

Two adducts of Eu(III) tris-hexofluoroacetylacetonate with HMPA (OP(N(CH)), hexamethylphosphotriamide) and TPPO (OP(CH), triphenylphosphine oxide) were studied by optical spectroscopy and quantum chemistry (DFT/TD-DFT). The structure of the higher occupied molecular orbitals (MO) of the two adducts determines differences in the position of the excitation band maximum of hfac ligands. According to the calculation data, all excited states are caused by the transition to 3 vacant π* MOs of hfac ligands.

Halide Perovskite-Derived Compounds RbTeX (X = Cl, Br, and I): Electronic Structure of the Ground and First Excited States.

Herein, we report a study of the electronic structure of the ground and first excited states of RbTeCl, RbTeBr, and RbTeI halide-perovskite-derived crystals. Using X-ray photoelectron spectroscopy (XPS) measurements and density functional theory and multiconfiguration self-consistent field (MCSCF) calculations, the experimental and theoretical XPS spectra of the valence region were obtained. In addition, the effects of the cations and halogen atoms on the electronic structure were determined, and the classification of the excited states in double point group representation was carried out.

Electronic structure and optical properties of Ln(III) nitrate adducts with 1,10-phenanthroline.

Adducts of tris-nitrates of rare-earth elements Ce(III), Nd(III), Eu(III), and Er(III) with two molecules of 1,10-phenanthroline with formula Ln(NO)(Phen) are studied by X-ray photoelectron spectroscopy (XPS) and quantum chemistry (DFT/TDDFT). The geometric structure for DFT modeling is build using X-ray diffraction data. To analyze the composition and differences of the electronic structure in the series under study, XPS spectra were obtained for which interpretation was performed using calculated data.