期刊
BULLETIN OF MATERIALS SCIENCE
卷 37, 期 7, 页码 1731-1736出版社
INDIAN ACAD SCIENCES
DOI: 10.1007/s12034-014-0732-8
关键词
Electronic structure calculations; MgH2; tbrmation energy; hydrogen storage capacity; HET; first principle calculations
资金
- CNRST [Dev-RS/04]
Using ab initio calculations, we predict the improvement of the desorption temperature and the hydrogen storage properties of doped Mg-based hydrides such as, Mg(15)ANIH(32) (AM = Ca, Sr and Sa) as a super cell 2 x 2 x 2 of MgH2. In particular, the electronic structure has been obtained numerically using the all-electron full-potential local-orbital minimum-basis scheme FP1.09.00-34. 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.
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