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

Bulletin of materials science

A Benyoussef¹  H Labrim⁷  M Loulidi⁵  A Belhaj⁴  M Abdellaoui⁵  S Naji²  A Elkenz⁵  O Mounkachi³  M Lakhal⁵  M Bhihi⁵  B Khalil⁵  E K Hlil⁶ 

[1] LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, Morocco$$Hassan II Academy of Science and Technology, Rabat 10000, Morocco$$LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, MoroccoLMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, Morocco$$Hassan II Academy of Science and Technology, Rabat 10000, Morocco$$Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, MoroccoLMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, Morocco$$Hassan II Academy of Science and Technology, Rabat 10000, Morocco$$Hassan II Academy of Science and Technology, Rabat 10000, MoroccoLMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, Morocco$$Hassan II Academy of Science and Technology, Rabat 10000, Morocco$$;LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$Department of Physics, Faculty of Science, Ibb University, Ibb 1120, Yemen$$LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, MoroccoLMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$Department of Physics, Faculty of Science, Ibb University, Ibb 1120, Yemen$$Department of Physics, Faculty of Science, Ibb University, Ibb 1120, YemenLMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$Department of Physics, Faculty of Science, Ibb University, Ibb 1120, Yemen$$;Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, Morocco$$Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, MoroccoInstitute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, Morocco$$;Département de Physique, Faculté Polydisciplinaire, Université Sultan Moulay Slimane, Béni Mellal 23000, Morocco$$Département de Physique, Faculté Polydisciplinaire, Université Sultan Moulay Slimane, Béni Mellal 23000, MoroccoDépartement de Physique, Faculté Polydisciplinaire, Université Sultan Moulay Slimane, Béni Mellal 23000, Morocco$$;LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, MoroccoLMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat 10000, Morocco$$;Institut Néel, CNRS-UJF, 38042 Grenoble cedex 9, France$$Institut Néel, CNRS-UJF, 38042 Grenoble cedex 9, FranceInstitut Néel, CNRS-UJF, 38042 Grenoble cedex 9, France$$;Centre National de l’Energie, des Sciences et des Techniques Nucléaires, Rabat 10000, Morocco$$Centre National de l’Energie, des Sciences et des Techniques Nucléaires, Rabat 10000, MoroccoCentre National de l’Energie, des Sciences et des Techniques Nucléaires, Rabat 10000, Morocco$$

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

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 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.

【 授权许可】

Unknown