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 …

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 …

Influence of Defects on the Stability and Hydrogen‐Sorption Behavior of Mg‐Based Hydrides

J Grbović Novaković, N Novaković, S Kurko… - …, 2019 - Wiley Online Library
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 …

Ternary Mg-Nb-H polyhydrides under high pressure

X Dou, X Kuang, W Sun, G Jiang, C Lu, A Hermann - Physical Review B, 2021 - APS
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 …

Study of doping effects with 3d and 4d-transition metals on the hydrogen storage properties of MgH2

M El Khatabi, M Bhihi, S Naji, H Labrim… - international journal of …, 2016 - Elsevier
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 …

Polymer-stable magnesium nanocomposites prepared by laser ablation for efficient hydrogen storage

SS Makridis, EI Gkanas, G Panagakos… - International journal of …, 2013 - Elsevier
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 …

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 …

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 …

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 …

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 …