TY  - JOUR
AU  - Xie, XiuBo
AU  - Hou, Chuanxin
AU  - Chen, Chunguang
AU  - Sun, Xueqin
AU  - Pang, Yu
AU  - Zhang, Yuping
AU  - Yu, Ronghai
AU  - Wang, Bing
AU  - Du, Wei
TI  - First-principles studies in Mg-based hydrogen storage Materials: A review
JO  - Energy
VL  - 211
SN  - 0360-5442
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - FZJ-2021-00474
SP  - 118959 -
PY  - 2020
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000591605200002
DO  - DOI:10.1016/j.energy.2020.118959
UR  - https://juser.fz-juelich.de/record/889866
ER  -