Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review
MG Shelyapina - Hydrogen, 2022 - mdpi.com
Hydrogen is an energy carrier that can be a sustainable solution for alternative energy with
zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy …
zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy …
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study
HH Raza, G Murtaza, M Shafiq - Computational and Theoretical Chemistry, 2023 - Elsevier
The main objective of this work is to improve the kinetic properties and desorption
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides
This review deals with the destabilization methods for improvement of storage properties of
metal hydrides. Both theoretical and experimental approaches were used to point out the …
metal hydrides. Both theoretical and experimental approaches were used to point out the …
Ternary Mg-Nb-H polyhydrides under high pressure
Magnesium based alloys are promising solid materials for hydrogen storage. However, it is
a real challenge to synthesise hydrogen storage materials with high hydrogen storage …
a real challenge to synthesise hydrogen storage materials with high hydrogen storage …
Study of doping effects with 3d and 4d-transition metals on the hydrogen storage properties of MgH2
A DFT study is performed to understand the underlying mechanisms behind the
improvement of hydrogen storage properties of MgH 2 doped with different transition metals …
improvement of hydrogen storage properties of MgH 2 doped with different transition metals …
Polymer-stable magnesium nanocomposites prepared by laser ablation for efficient hydrogen storage
Hydrogen is a promising alternative energy carrier that can potentially facilitate the transition
from fossil fuels to sources of clean energy because of its prominent advantages such as …
from fossil fuels to sources of clean energy because of its prominent advantages such as …
Pressure-Driven Structural Phase Transitions and Superconductivity of Ternary Hydride MgVH6
J Zheng, W Sun, X Dou, AJ Mao… - The Journal of Physical …, 2021 - ACS Publications
A systematic investigation of ternary hydride MgVH6 within the pressure range of 0–200
GPa has been performed by means of the particle swarm optimization algorithm and density …
GPa has been performed by means of the particle swarm optimization algorithm and density …
The effect of chemical composition on the properties of LTA zeolite: A theoretical study
J Antúnez-García, DH Galván, V Petranovskii… - Computational Materials …, 2021 - Elsevier
The electronic properties of LTA-type zeolites in their siliceous, aluminized, and ferric
frameworks compositions, all of which were selected in their sodium ion-exchange form and …
frameworks compositions, all of which were selected in their sodium ion-exchange form and …
AgCl Addition to Chalcopyrite Compound for Ultra-Low Thermal Conductivity in Realizing High ZT Thermoelectric Materials
Z Zhang, S Luo, L Yu, S Wei, Z Ji, W Li… - … Applied Materials & …, 2023 - ACS Publications
Optimizing the performance of thermoelectric materials by reducing its thermal conductivity
is crucial to enhance its thermoelectric efficiency. Novel thermoelectric materials like the …
is crucial to enhance its thermoelectric efficiency. Novel thermoelectric materials like the …
The hydrogen ab/desorption kinetic properties of doped magnesium hydride MgH2 systems by first principles calculations and kinetic Monte Carlo simulations
M Lakhal, M Bhihi, A Benyoussef, A El Kenz… - International Journal of …, 2015 - Elsevier
Hydrogen storage ab/desorption kinetic properties of MgH 2 and MgH 2 doped with different
metal M (M= Al, Ti, V, Fe and Ni) are investigated by using both DFT method and kinetic …
metal M (M= Al, Ti, V, Fe and Ni) are investigated by using both DFT method and kinetic …