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

Materials Reports(Energy) 2024年第1期4卷 89-94页

作者： Jianchuan Wang Bo Han Zhiquan Zeng Shiyi Wen Fen Xu Yong Du State Key Laboratory of Powder Metallurgy Central South UniversityChangsha410083PR China Powder Metallurgy Research Institute Central South UniversityChangsha410083PR China Guangxi Key Laboratory of Information Materials Guilin University of Electronic TechnologyGuilin541004PR China

magnesium hydride is one of the most promising solid-state hydrogen storage materials for on-board *** 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 *** this work,first-principles calculations have been used to understand the dehydrogenation properties of the Mg(0001)/MgH_(2)(110) *** is found that the Mg(0001)/MgH_(2)(110) interface can weaken the Mg-H *** 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 *** 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

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Bullet-like vanadium-based MOFs as a highly active catalyst for promoting the hydrogen storage property in MgH_(2)

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International Journal of Minerals,Metallurgy and Materials 2023年第1期30卷 44-53页

作者： Zhiyu Lu Jiahuan He Mengchen Song Yan Zhang Fuying Wu Jiaguang Zheng Liuting Zhang Lixin Chen School of Energy and Power Jiangsu University of Science and TechnologyZhenjiang 212003China Instrumental Analysis Center Jiangsu University of Science and TechnologyZhenjiang 212003China State Key Laboratory of Silicon Materials Department of Materials Science and EngineeringZhejiang UniversityHangzhou 310027China

The practical application of magnesium hydride(MgH_(2))was seriously limited by its high desorption temperature and slow desorp-tion *** this study,a bullet-like catalyst based on vanadium related MOFs(MOFs-V)was successfully synthesized and doped with MgH_(2) by ball milling to improve its hydrogen storage *** analysis demonstrated that the as-synthesized MOFs was consisted of V_(2)O_(3) with a bullet-like *** adding 7wt%MOFs-V,the initial desorption temperature of MgH_(2) was reduced from 340.0 to 190.6℃.Besides,the MgH_(2)+7wt%MOFs-V composite released 6.4wt%H_(2) within 5 min at 300℃.Hydrogen uptake was started at 60℃under 3200 kPa hydrogen pressure for the 7wt%MOFs-V containing *** desorption and absorption apparent activity energies of the MgH_(2)+7wt%MOFs-V composite were calculated to be(98.4±2.9)and(30.3±2.1)kJ·mol^(-1),much lower than(157.5±3.3)and(78.2±3.4)kJ·mol^(−1) for the as-prepared MgH_(2).The MgH_(2)+7wt%MOFs-V composite exhibited superior cyclic *** the 20 cycles isothermal dehydrogenation and hydrogenation experiments,the hydrogen storage capacity stayed almost unchanged.X-ray diffraction(XRD)and X-ray photoelectron spectrometer(XPS)measurements confirmed the presence of metallic vanadium in the MgH_(2)+7wt%MOFs-V composite,which served as catalytic unit to markedly improve the hydrogen storage properties of Mg/MgH_(2) system.

关键词： hydrogen storage magnesium hydrides vanadium based MOFs catalytic mechanism

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magnesium hydride nanoparticles anchored on MXene sheets as high capacity anode for lithium-ion batteries

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Journal of Energy Chemistry 2021年第11期30卷 431-439,I0009页

作者： Shulin Zhong Shunlong Ju Yifei Shao Wei Chen Tengfei Zhang Yuqin Huang Hongyu Zhang Guanglin Xia Xuebin Yu Department of Materials Science Fudan UniversityShanghai 200433China Jiangsu Key Laboratory of Electrochemical Energy-Storage Technologies College of Materials Science and TechnologyNanjing University of Aeronautics and AstronauticsNanjing 210016JiangsuChina Institute for Superconducting and Electronic Materials University of WollongongWollongongNSW 2522Australia

magnesium hydride, with high specific capacity, favorable voltage profile and low voltage hysteresis properties, is regarded as a promising anode for lithium storage. However, the rapid fading of capacity caused by huge volume change, low electron/ion conduction, and spontaneous agglomeration of active materials during cycling greatly limit its practical application in lithium-ion batteries. Herein, we report the synthesis of monodisperse MgH2 nanoparticles with an average particle size of magnesium hydride. Moreover, due to the high density of MXene and the synergistic effect between the MgH2 and MXene matrix, the MgH2/MXene composite with 60 wt% MgH2 delivers a superior volumetric capacity of 1092.9 mAh cm−3 at a current density of 2000 mA g^(−1) after 1000 cycles. These results highlight the great promising of MgH2/MXene composite for high performance lithium-ion batteries.

关键词： Lithium ion batteries magnesium hydrides MXene sheets

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