脱氢
接口(物质)
材料科学
纳米技术
化学
催化作用
有机化学
复合材料
毛细管数
毛细管作用
作者
Jianchuan Wang,Bo Han,Zhi Zhang,Siyi Wen,Fen Xu,Yong Du
标识
DOI:10.1016/j.matre.2024.100254
摘要
Magnesium hydride is one of the most promising solid-state hydrogen storage materials for on-board application. Hydrogen desorption from MgH2 is accompanied by the formation of the Mg/MgH2 interfaces, which may play a key role in the further dehydrogenation process. In this work, first-principles calculations have been used to understand the dehydrogenation properties of the Mg(0001)/MgH2(110) interface. It is found that the Mg(0001)/MgH2(110) interface can weaken the Mg–H bond. The removal energies for hydrogen atoms in the interface zone are significantly lower compared to that of bulk MgH2. In terms of H mobility, hydrogen diffusion within the interface as well as into the Mg matrix is considered. The calculated energy barriers reveal that the migration of hydrogen atoms in the interface zone is easier than that in the bulk MgH2. Based on the hydrogen removal energies and diffusion barriers, we conclude that the formation of the Mg(0001)/MgH2(110) interface facilitates the dehydrogenation process of magnesium hydride.
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