Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 42, Issue 30, Pages 19481-19486Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2017.06.068
Keywords
Lithium borohydride; Hydrogen storage properties; First-principles calculation; Strain effect; Desorption enthalpy; Activation energies
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Funding
- MESRSFC (Ministre de l'Enseignement Superieur, de la. Recherche Scientifique et de la Formation des Cadres) [PPR/2015/71]
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Using the first-principles calculations based on density functional theory (DFT), the structure, stability, thermodynamic and kinetic properties of complex hydride LiBH4 under different biaxial strains have been investigated. The results show that the free strain LiBH4 involves a high stability and the biaxial tensile or compressive strain lowers the hydrogen desorption enthalpy of this system. Further, the diffusion activation energy of hydrogen atom in LiBH4 is also decreased which can accelerate the hydrogenation kinetic of LiBH4. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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