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Exploring the novel structure, transportable capacity and thermodynamic properties of TiH 2 hydrogen storage material
Author(s) -
Pan Yong,
Chen Shuang
Publication year - 2020
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.5260
Subject(s) - orthorhombic crystal system , tetragonal crystal system , materials science , heat capacity , debye model , thermodynamics , bulk modulus , elastic modulus , debye , hydrogen storage , modulus , crystallography , condensed matter physics , crystal structure , composite material , chemistry , alloy , physics
Summary We apply the first‐principles calculations to study the structure, elastic modulus, Debye temperature and heat capacity of four TiH 2 . The results show that one new orthorhombic ( Pnma ) TiH 2 is predicted. The tetragonal ( I4mmm ) TiH 2 is more stable than the cubic ( Fm‐3m ) TiH 2 . Compared to MgH 2 , TiH 2 shows the strong deformation resistance. TiH 2 dihydrides exhibit the strong bulk modulus compared to MgH 2 . The electronic structure shows that the high elastic modulus of TiH 2 is determined by the Ti‐H bonds. The Debye temperature of cubic ( Fm‐3m ) and tetragonal ( I4mmm ) TiH 2 is larger than the orthorhombic TiH 2 . The heat capacity follows the order of orthorhombic > cubic > tetragonal.