Претраживање
Приказ резултата 1-3 од 3
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 ...