The structural, energetic and dehydrogenation properties of pure and Ti-doped Mg(0001)/MgH2(110) interfaces

Literature Information

Publication Date 2023-11-27
DOI 10.1039/D3TA06177A
Impact Factor 12.732
Authors

Bo Han, Yuxiao Jia, Jianchuan Wang, Xuezhang Xiao, Lixin Chen, Lixian Sun, Yong Du


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Abstract

Magnesium hydride has great potential for solid-state hydrogen storage. However, high dehydrogenation temperature and sluggish hydrogen absorption and desorption kinetics restrict its on-board automotive application. Hydrogen desorption from MgH2 is accompanied by the formation of Mg/MgH2 interfaces, which may play a key role in the further dehydrogenation process. In this work, first principles methods were used to understand the structural, electronic, energetic and hydrogen diffusion kinetic properties of pure and Ti-doped Mg(0001)/MgH2(110) interfaces. It is found that Ti interface doping can slightly increase the interfacial stability as revealed by the work of adhesion, interface energy and electronic structure. Additionally, for both the pure and Ti-doped Mg(0001)/MgH2(110) interfaces, the removal energies for the H atoms in the interface zone are significantly low compared with that of bulk MgH2. In terms of H mobility, the Ti dopant is beneficial for H atoms migrating from the inner layers to the interface for aggregation. Furthermore, hydrogen desorption from the two interfaces mainly takes place by hydrogen diffusion within the interface rather than across the interface into the Mg matrix, and Ti doping can enhance this process significantly. These theoretical observations for hydrogen diffusion behavior at the interface are further validated by fitting the isothermal dehydrogenation curves of MgH2–Ti with a series of kinetic models.

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Source Journal

Journal of Materials Chemistry A

Journal of Materials Chemistry A
CiteScore: 19.5
Self-citation Rate: 4.7%
Articles per Year: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

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