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A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
(Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 2020)
Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most ...
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 ...
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 ...
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 ...
An insight into the efficient dimethoate adsorption on graphene-based materials—a combined experimental and dft study
(Applied Sciences, 2021)
The development of highly efficient methods for removing hazardous substances from the environment attracts increasing attention. Understanding the basic principles of the removal processes using graphene materials is ...
Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects
(Dyes and Pigments, 2020)
A series of nine 5-(4-substituted phenylazo)-3-amido-6-hydroxy-4-methyl-2-pyridones were synthesized and characterized by FT–IR, 1H and 13C NMR, UV–Vis, and PL spectroscopy. Photophysical properties of the dyes were examined ...
Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level
(Materials, 2021)
Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B ...