Journal Article

FZJ-2021-00474

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png First-principles studies in Mg-based hydrogen storage Materials: A review

Xie, X. (Corresponding author) ; Hou, C. ; Chen, C.FZJ* ; Sun, X. ; Pang, Y. ; Zhang, Y. ; Yu, R. ; Wang, B.FZJ* ; Du, W. (Corresponding author)

2020
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/27027  doi:10.1016/j.energy.2020.118959

Abstract: 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.

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Contributing Institute(s):

1. Grundlagen der Elektrochemie (IEK-9)
2. Streumethoden (JCNS-2)

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)

Appears in the scientific report 2020

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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