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Predicting the Heat of Hydride Formation by Graph Neural Network - Exploring the Structure-Property Relation for Metal Hydrides
(Advanced Theory and Simulations, 2022)
Theoretical tools or structure-property relations that enable the prediction of metal hydrides are of enormous interest in developing new hydrogen storage materials. Density functional theory (DFT) is one such approach ...
Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
(The Journal of Physical Chemistry C, 2019)
Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] ...
DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption
(International Journal of Hydrogen Energy, 2020)
The impact of boron doping on MgH2 bonding mechanism, hydrogen diffusion and desorption was calculated using density functional theory (DFT). Atomic interactions in doped and non-doped system and its influence on hydrogen ...
Synthesis, characterization, DFT study, DNA/BSA-binding affinity, and cytotoxicity of some dinuclear and trinuclear gold(III) complexes
(JBIC Journal of Biological Inorganic Chemistry, 2019)
Abstract: In this study, we have synthesized a series of dinuclear and trinuclear gold(III) complexes of the general formula [Au2(N–N)Cl6] (1–3) for dinuclear and [Au3(N–N)2Cl8]+ (4–6) for trinuclear compounds, respectively, ...
DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs
(International Journal of Hydrogen Energy, 2021)
AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our ...
DFT analysis of hyperfine couplings in d and f metal complexes with tetrahydro borate ligands
(Polyhedron, 2023)
Metal complexes with BH4- ligands show extravagant structural and dynamic properties, and possess many important and applicable qualities (potent reducing agents and catalysts, materials for hydrogen storage). Electron ...
Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study
(International Journal of Hydrogen Energy, 2021)
LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of ...
Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site
(Applied Surface Science, 2020)
Substitutionally doped Bi2W1-xMxO6 (M = Mo, Cr, Fe, Zn; x = 0.125, 0,25, 0.5) is investigated using the density functional theory (DFT). For all the investigated transition metal dopants, the optical properties in the ...
Simple and effective one-step production of high-quality mesoporous pyrolytic char from waste tires: Rhodamine B adsorption kinetics and density functional theory (DFT) study
(Diamond and Related Materials, 2022)
Pyrolytic tire (PT) chars were first produced from waste car tires (WCT) through carbonization process at 800 °C, for different retention times. Then, best PT-char sample by its physicochemical properties (WCT 800(1 h)) ...
Effect of surface curvature on the hydrogen storage capacity of the Sc-, Ti-, and V-doped graphene surfaces: Theoretical study
(Diamond and Related Materials, 2023)
Hydrogen (H2) is an excellent energy carrier and can be produced in an environmentally friendly way. The H2 binding performance of different Sc-, Ti-, and V-doped carbon surfaces (i.e., graphenes, circumcoronenes, and ...