Facile dehydrogenation of MgH2 enabled by γ-graphyne based single-atom catalyst

脱氢 氢气储存 密度泛函理论 催化作用 石墨 石墨烯 从头算 化学 材料科学 化学物理 Atom(片上系统) 计算化学 纳米技术 有机化学 嵌入式系统 计算机科学
作者
Shuai Dong,Huan Liu,Xinyuan Liu,Chaoqun Li,Zhengyang Gao,Bogu Liu,Weijie Yang,Ying Wu
出处
期刊:Journal of energy storage [Elsevier BV]
卷期号:74: 109484-109484 被引量:5
标识
DOI:10.1016/j.est.2023.109484
摘要

Solid-state hydrogen storage is a promising roadmap for the safe and efficient utilization of hydrogen energy due to its moderate operating environment and high hydrogen storage density. However, as a representative solid-state hydrogen storage material, magnesium hydride (MgH2) is significantly limited in the commercial application due to its sluggish kinetics in the dehydrogenation process. Single-atom catalysts are a promising solution to this dilemma. However, the promising graphene-based single-atom catalysts are not yet sufficient to meet the dehydrogenation needs in engineering. To further address this dilemma, we designed a novel γ-graphyne based single-atom catalysts including eight 3d transition metals for promoting the dehydrogenation process of MgH2. Through using spin-polarized density functional theory calculations, we found that the energy barrier for MgH2 dehydrogenation has been significantly reduced even to 0.70 eV, which is far lower than the current graphene-based single-atom catalyst. In detail, the migration trajectory of hydrogen atom in the dehydrogenation process has been observed and confirmed using the ab initio molecular dynamics simulations. To investigate the intrinsic origin for its high catalytic activity of single-atom catalyst, we analyze the HMg bond activation mechanism through the electron localization function, charge density difference and crystal orbital Hamiltonian population. Finally, we found the relationship between energy barrier with electronic structure of single-atom catalyst, such as electrostatic potential and system electronegativity. This work can not only provide new ideas for the optimize of dehydrogenation catalyst, but also lay a theoretical foundation for the design of novel energy storage material.
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