Compression effect on electronic properties and hydrogen desroption of LiBH4: First principal study

摘要

The structure, stability, dehydrogenation properties of LiBH under compression were considered by using first principles calculations based on the density functional theory (DFT). The result indicate that compression strain is expected to cause a structural deformation of LiBH crystal, because of the contribution of compression strain energy. We found that also the hydrogen desorption enthalpy decreased when compression strain applied on LiBH structure. Furthermore, the calculation of electronic structure indicates that compressions strain influence on total density of state. These results are beneficial to improve the thermodynamic properties.