Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH 2 Thin Films

Omar Mounkachi, Asmae Akrouchi, Ghassane Tiouitchi, Marwan Lakhal, Elmehdi Salmani, Abdelilah Benyoussef, Abdelkader Kara, Abdellah El Kenz, Hamid Ez-Zahraouy and Amine El Moutaouakil
Additional contact information
Omar Mounkachi: Laboratory of Condensed Matter and Sciences Interdisciplinary, Faculty of Science, Mohammed V University, Rabat BP 1014, Morocco
Asmae Akrouchi: Laboratory of Condensed Matter and Sciences Interdisciplinary, Faculty of Science, Mohammed V University, Rabat BP 1014, Morocco
Ghassane Tiouitchi: Modeling, Simulation & Data Analysis Program, Mohammed VI Polytechnic University, Ben Guerir 43150, Morocco
Marwan Lakhal: Ecole Supérieure de Technologie de Laâyoune, Ibn Zohr University, Laayoune BP 3007, Morocco
Elmehdi Salmani: Laboratory of Condensed Matter and Sciences Interdisciplinary, Faculty of Science, Mohammed V University, Rabat BP 1014, Morocco
Abdelilah Benyoussef: Laboratory of Condensed Matter and Sciences Interdisciplinary, Faculty of Science, Mohammed V University, Rabat BP 1014, Morocco
Abdelkader Kara: Department of Physics, University of Central Florida, Orlando, FL 32816, USA
Abdellah El Kenz: Laboratory of Condensed Matter and Sciences Interdisciplinary, Faculty of Science, Mohammed V University, Rabat BP 1014, Morocco
Hamid Ez-Zahraouy: Laboratory of Condensed Matter and Sciences Interdisciplinary, Faculty of Science, Mohammed V University, Rabat BP 1014, Morocco
Amine El Moutaouakil: Department of Electrical and Communication Engineering, College of Engineering, United Arab University, Abu Dhabi, P.O. Box 15551, Al Ain 15551, United Arab Emirates

Energies, 2021, vol. 14, issue 22, 1-10

Abstract: Magnesium is an attractive hydrogen storage candidate due to its high gravimetric and volumetric storage capacities (7.6 wt.% and 110 gH 2 /l, respectively). Unfortunately, its use as a storage material for hydrogen is hampered by the high stability of its hydride, its high dissociation temperature of 573–673 K and its slow reaction kinetics. In order to overcome those drawbacks, an important advancement toward controlling the enthalpy and desorption temperatures of nano-structured MgH 2 thin films via stress/strain and size effects is presented in this paper, as the effect of the nano-structuring of the bulk added to a biaxial strain on the hydrogen storage properties has not been previously investigated. Our results show that the formation heat and decomposition temperature correlate with the thin film’s thickness and strain/stress effects. The instability created by decreasing the thickness of MgH 2 thin films combined with the stress/strain effects induce a significant enhancement in the hydrogen storage properties of MgH 2 .

Keywords: DFT calculations; hydrogen storage; MgH 2 thin films; strain; stress; size (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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