First principle calculations for improving desorption temperature in Mg16H32 doped with Ca, Sr and Ba elements

[摘要] Using ab initio calculations, we predict the improvement of the desorption temperature and the hydrogen storage properties of doped Mg-based hydrides such as,Mg₁₅AMH₃₂ (AM = Ca, Sr and Ba) as a super cell 2 Ã�? 2 Ã�? 2 of MgH₂. In particular, the electronic structure has been obtained numerically using the all-electron full-potential local-orbital minimum-basis scheme FPLO9.00-34. Then, we discuss the formation energy calculations in terms of the material stabilities and the hydrogen storage thermodynamic properties improvements. Among others, we find that the stability and the temperature of desorption decrease without reducing significantly the high storage capacity of hydrogen. Moreover, it has been observed that such a doping procedure does not affect the electronic behavior as seen in MgH₂, including the insulator state in contrast with the transition metal hydrides, which modify the electronic structure of pure MgH₂.

[学科分类] 材料工程

[关键词] Electronic structure calculations;MgH2;formation energy;hydrogen storage capacity;DFT;first principle calculations.