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.

中文翻译：

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镁基储氢材料的第一性原理研究：综述

储氢效率对于蓬勃发展的清洁氢能源经济至关重要。镁基储氢材料由于具有理论存储容量高、可逆性好和天然丰度等优点而受到广泛研究。然而，Mg-H 键的高热稳定性导致高脱氢温度和缓慢的动力学。构建用于检查氢与 Mg(MgH2) 相互作用和催化剂添加剂催化机理的模型很重要。因此，本文回顾了建模的最新进展，并重点介绍了在具有元素掺杂、应变和合金添加剂的 Mg(0001) 和高指数 Mg(101-3) 表面的氢吸附、解离和扩散能计算中的第一性原理计算应用。