First-principles studies in Mg-based hydrogen storage Materials: A review

Hydrogen storage efficiency is essential for a booming clean hydrogen energy economy. Mg-based hydrogen storage materials have been intensively investigated due to their advantages of high theoretical storage capacity, satisfactory reversibility and natural abundance. However, the high thermal stability of Mg–H bonds leads to a high dehydrogenation temperature and sluggish kinetics. The construction of models for examining the interactions of hydrogen with Mg(MgH₂) and the catalytic mechanism of catalyst additives is important. Therefore, this paper reviews recent advances in modelling and focuses on first-principles calculation applications in hydrogen adsorption, dissociation and diffusion energy calculations on Mg(0001) and high indexed Mg(101-3) surfaces with element doping, strain and alloy additives. The applications of first-principles calculations on the particle size and dehydrogenation of MgH₂ are also reviewed.