Understanding the dehydrogenation properties of Mg(0001)/MgH_(2)(110)interface from first principles  

作　　者：Jianchuan Wang Bo Han Zhiquan Zeng Shiyi Wen Fen Xu Yong Du 

机构地区：[1]State Key Laboratory of Powder Metallurgy,Central South University,Changsha,410083,PR China [2]Powder Metallurgy Research Institute,Central South University,Changsha,410083,PR China [3]Guangxi Key Laboratory of Information Materials,Guilin University of Electronic Technology,Guilin,541004,PR China

出　　处：《Materials Reports(Energy)》2024年第1期89-94,共6页材料导报（能源）（英文）

基　　金：support by the National Natural Science Foundation of China under Grant No.U20A20237 and the High Performance Computing Center of Central South University are gratefully acknowledged.

摘　　要：Magnesium hydride is one of the most promising solid-state hydrogen storage materials for on-board application.Hydrogen desorption from MgH_(2) is accompanied by the formation of the Mg/MgH_(2) 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)/MgH_(2)(110) interface.It is found that the Mg(0001)/MgH_(2)(110) interface can weaken the Mg-H bond.The removal energies for hydrogen atoms in the interface zone are significantly lower compared to those of bulk MgH_(2).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 MgH_(2).Based on the hydrogen removal energies and diffusion barriers,we conclude that the formation of the Mg(0001)/MgH_(2)(110) interface facilitates the dehydrogenation process of magnesium hydride.

关 键 词：Magnesium hydrides First-principles calculation Hydrogen storage materials INTERFACE Hydrogen desorption 

分 类 号：TQ116.2[化学工程—无机化工]