Listar por tema "DFT calculations"
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A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders
Elsevier (2015-02)In this paper, aluminum tungstate Al2(WO4)3 powders were synthesized using the co-precipitation method at room temperature and then submitted to heat treatment processes at different temperatures (100, 200, 400, 800, and ... -
A theoretical study on the decomposition mechanism of artemisinin
Elsevier (2008-09)A theoretical study on the artemisinin decomposition mechanism is reported. The suggested pathways have been reproduced and the appearance of the final products can be explained in a satisfactory way. In addition, several ... -
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
Springer Verlag (2008)A set of four reactions, XCH3+X− (X=F, Cl, Br) and ClSiH3+Cl−, is investigated by means of the joint use of the electron localization function (ELF) and catastrophe theory (CT) analysis in order to obtain newinsights ... -
Connecting morphology and photoluminescence emissions in β-Ag2MoO4 microcrystals
Elsevier (2021-10-23)This work elucidates the morphology-photoluminescence (PL) emission relationships, based on experimental and calculated results, on β-Ag2MoO4 samples synthesized by microwave-assisted hydrothermal method. It was shown that ... -
Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations
Elsevier (2018-12-15)The present join experimental and theoretical work provides in-depth understanding on the relationship among structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo microcrystals. We prepared ... -
Efficient Ni and Fe doping process in ZnO with enhanced photocatalytic activity: A theoretical and experimental investigation
Elsevier Ltd. (2022-08-01)Zn1-xNixO and Zn1-xFexO structures were synthesized by the microwave-assisted hydrothermal method. The best photocatalytic degradation of rhodamine B (RhB) and 4-nitrophenol (4-NP) were achieved by the Zn0.96Ni0.04O and ... -
Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study
Elsevier (2021)We report here the analysis of vibrational properties of the sanbornite (low-BaSi2O5) and Ba5Si8O21 using theoretical and experimental approaches, as well as results of high temperature experiments up to 1100-1150 ̊C. ... -
Integrated experimental and theoretical study on the phase transition and photoluminescent properties of ZrO2:xTb3+ (x=1, 2, 4 and 8 mol %)
Elsevier ScienceDirect (2021-08-25)Zirconia (ZrO2) has been intensively studied as an important ceramic material, and numerous technological applications have been found. The present work deals with synthesizing and characterizing the phase transition (cubic ... -
Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states
Elsevier (2017-10)CaZrO3 (CZO) powders obtained by the polymeric precursor method at 400 °C, and then, the samples were annealed at different temperatures (400, 600, 800, and 1000 °C) and characterized by X-ray diffraction, Raman and ... -
Mechanism of the catalytic gas-phase aldehyde production from trinuclear W3S4 complexes bearing W-OEt groups
Elsevier (2011)Collision induced dissociation experiments of the alkoxo [W3S4(dmpe)2(O)(OCH2CH3)]+ tungsten (IV) cation reveal that aldehyde elimination is the dominant reaction pathway. Complementary deuterium labelling experiments give ... -
Metallic behavior in STO/LAO heterostructures with non-uniformly atomic interfaces
Elsevier (2020)The search for new and low-power switching devices involving the integration of semiconductor thin films is of interest, and has led to renewed research because such devices may exhibit innovative properties. Here, ... -
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments
Elsevier (2021-02-15)Morphology control of multifunctional semiconductor materials is a significant topic since it directly impacts the physical and chemical properties in catalysis, photonics, energy conversion, and other applications. ... -
Molybdenum sulfide cluster catalysts in hydrogenation and dehydrogenation reactions: a combined theoretical and experimental study
Universitat Jaume I (2024-01-25)This doctoral thesis addresses the synthesis, structural characterization and applications as homogeneous catalysts of molybdenum sulfide clusters decorated with ligands containing amino groups. In particular, hydrogenation ... -
Photoluminescence emissions of Ca1−xWO4:xEu3+: Bridging between experiment and DFT calculations
Elsevier (2022-10-15)In this work, the impact of the doping process on the photoluminescence emission of CaWO4 as a function of the concentration of Eu3+ cation (0.01 mol%, 0.02 mol%, 0.04 mol%, 0.06 mol%, 0.08 mol%, and 0.10 mol%) is discussed ... -
Photoluminescence of Ca10V6O25:Eu3+: A theoretical and experimental approach
Elsevier (2024-01-30)Ca10−xV6O25:xEu (x = 0%, 0.5%, 1%, 2%, 4%, and 8%) samples were synthesized by the microwave-assisted hydrothermal method at low temperature and short time. The corresponding structures were investigated by X-ray diffraction ... -
Photoluminescent properties of ZrO2: Tm3+, Tb3+, Eu3+ powdersd-A combined experimental and theoretical study
Elsevier (2017-02)Rare-earth (RE) element-based materials for optical applications have received increasing attention owing to the emission properties of RE ions, which render these materials suitable for use in color displays, lasers, and ... -
Structure, Photoluminescence Emissions, and Photocatalytic Activity of Ag2SeO3: A Joint Experimental and Theoretical Investigation
American Chemical Society (2021-04-19)In this paper, we report the synthesis of silver selenite (Ag2SeO3) by different methods [sonochemistry, ultrasonic probe, coprecipitation, and microwave-assisted hydrothermal methods]. These microcrystals presented a ... -
Surfactant effects in the morphology and the photocatalytic activity of the BaMoO4 crystals
Sao Paulo State University. Institute of Chemistry (2022-04-11)This paper discloses the effect of the surfactant sodium dodecyl sulfate (SDS) in the morphology and the photocatalytic activity of BaMoO4 crystals. Experimental techniques were applied to study the order-disorder degree ... -
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights
Elsevier (2016)BaWO4 crystals have been obtained by a co-precipitation method, and their structures were characterized by X-ray diffraction and Rietveld refinement techniques, while field emission scanning electron microscopy was utilized ... -
Synthesis, Structure, and Gas-Phase Fragmentation of Trinuclear Mo3S4 Clusters Bearing Aminophosphine Ligands: A Combined Experimental and Theoretical Study
Wiley (2016-10-05)Aminophosphine [Mo3S4X3(edpp)3]+ cluster complexes, 1+ (X = Cl) and 2+ (X = Br) {edpp = (2-aminoethyl)diphenylphosphine} have been quantitatively prepared by treating the [Mo3S7X6]2– anion with the edpp ligand in a one-pot ...