This title appears in the Scientific Report :
2020
Please use the identifier:
http://hdl.handle.net/2128/27027 in citations.
Please use the identifier: http://dx.doi.org/10.1016/j.energy.2020.118959 in citations.
First-principles studies in Mg-based hydrogen storage Materials: A review
First-principles studies in Mg-based hydrogen storage Materials: A review
Hydrogen storage efficiency is essential for a booming clean hydrogen energy economy. Mg-based hydrogen storage materials have been intensively investigated due to their advantages of high theoretical storage capacity, satisfactory reversibility and natural abundance. However, the high thermal stabi...
Saved in:
Personal Name(s): | Xie, XiuBo (Corresponding author) |
---|---|
Hou, Chuanxin / Chen, Chunguang / Sun, Xueqin / Pang, Yu / Zhang, Yuping / Yu, Ronghai / Wang, Bing / Du, Wei (Corresponding author) | |
Contributing Institute: |
Streumethoden; JCNS-2 Grundlagen der Elektrochemie; IEK-9 |
Published in: | Energy, 211 (2020) S. 118959 - |
Imprint: |
Amsterdam [u.a.]
Elsevier Science
2020
|
DOI: |
10.1016/j.energy.2020.118959 |
Document Type: |
Journal Article |
Research Program: |
Electrochemical Storage |
Link: |
Published on 2020-09-30. Available in OpenAccess from 2022-09-30. |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1016/j.energy.2020.118959 in citations.
Hydrogen storage efficiency is essential for a booming clean hydrogen energy economy. Mg-based hydrogen storage materials have been intensively investigated due to their advantages of high theoretical storage capacity, satisfactory reversibility and natural abundance. However, the high thermal stability of Mg–H bonds leads to a high dehydrogenation temperature and sluggish kinetics. The construction of models for examining the interactions of hydrogen with Mg(MgH2) and the catalytic mechanism of catalyst additives is important. Therefore, this paper reviews recent advances in modelling and focuses on first-principles calculation applications in hydrogen adsorption, dissociation and diffusion energy calculations on Mg(0001) and high indexed Mg(103) surfaces with element doping, strain and alloy additives. The applications of first-principles calculations on the particle size and dehydrogenation of MgH2 are also reviewed. |