First principle study of strain effect on structural and dehydrogenation properties of complex hydride LiBH4

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.