Now showing items 1-5 of 5
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 ...
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 ...
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 ...
A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
(Zeitschrift für Naturforschung B, 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 ...
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 ...