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@ARTICLE{Chihaia:153772,
      author       = {Chihaia, Viorel and Munteanu, Cornel and Scurtu, Rares and
                      Palade, Petru},
      title        = {{T}heoretical study of the reaction of {L}i{BH}4 with
                      {M}g{H}2 in presence of carbon substrate},
      journal      = {Revue roumaine de chimie},
      volume       = {57},
      number       = {4-5},
      issn         = {0035-3930},
      address      = {Bucuresti},
      publisher    = {Ed. Acad. Romane},
      reportid     = {FZJ-2014-03261},
      pages        = {435-442},
      year         = {2012},
      abstract     = {In this work we design some atomic scale simulation methods
                      as investigative tools in the study of the formation of
                      compounds for the reversible storage of hydrogen in bulk
                      materials. It was verified that the reaction between the
                      LiBH 4 and MgH 2 is energetically favored for temperatures
                      above 280 K and that this system can be used in the hydrogen
                      storage and the fuel cell application. To identify the
                      reaction mechanism at the interface of LiBH 4 , MgH 2 and
                      carbon layers we did some Molecular Dynamics simulations and
                      QM/MM calculations. The results show that the layers of ions
                      formed at the interface with the graphite may assure the
                      right arrangement of the atoms to start the formation of the
                      crystals. Moreover, the presence of the hexagonal layers of
                      graphite may play a role as a pattern template for the
                      layers of boron atoms in the MgB 2 lattice.},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000320072000020},
      url          = {https://juser.fz-juelich.de/record/153772},
}