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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 ...
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 ...