% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Xie:889866,
      author       = {Xie, XiuBo and Hou, Chuanxin and Chen, Chunguang and Sun,
                      Xueqin and Pang, Yu and Zhang, Yuping and Yu, Ronghai and
                      Wang, Bing and Du, Wei},
      title        = {{F}irst-principles studies in {M}g-based hydrogen storage
                      {M}aterials: {A} review},
      journal      = {Energy},
      volume       = {211},
      issn         = {0360-5442},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2021-00474},
      pages        = {118959 -},
      year         = {2020},
      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.},
      cin          = {IEK-9 / JCNS-2},
      ddc          = {600},
      cid          = {I:(DE-Juel1)IEK-9-20110218 / I:(DE-Juel1)JCNS-2-20110106},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000591605200002},
      doi          = {10.1016/j.energy.2020.118959},
      url          = {https://juser.fz-juelich.de/record/889866},
}