With the increasing energy crisis and environmental problems, there is an urgent need to
seek an efficient renewable energy source, and hydrogen energy is considered one of the …

For an envisioned hydrogen (H 2) economy, the design of new multifunctional two-
dimensional (2D) materials have been a subject of intense research for the last several …

Magnesium hydride has great potential for solid-state hydrogen storage. However, high
dehydrogenation temperature and sluggish hydrogen absorption and desorption kinetics …

The interaction between hydrogen and magnesium holds significant importance across
various applications such as hydrogen storage, tunable optical devices and energy …

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 …

New methods and materials for storing hydrogen efficiently and safely have been studied
intensively recently since hydrogen is being a great energy carrier for future green energy …

The improvement of the hydrogen storage mechanism in TM-doped MgH 2 by structural high-
pressure effects has been found using ab initio calculation. Phase transition, formation …

Understanding the desorption thermodynamics and kinetics of MgH 2 is crucial for its
engineering application. Using first-principles calculations, we investigated H-related point …

Magnesium-based hydrides are promising hydrogen storage materials; however, little
progress has been achieved in improving hydrogen storage performance under ambient …

The effect of single and double substitution with lightweight elements Boron (B) and Lithium
(Li) on the thermodynamic properties of MgH 2 are investigated by using first principles …