Exploring the novel structure, transportable capacity and thermodynamic properties of TiH 2  hydrogen storage material | Zendy

Pan Yong | Zendy; Chen Shuang | Zendy

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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 , heat capacity , materials science , debye model , thermodynamics , bulk modulus , elastic modulus , hydrogen storage , debye , 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.

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