Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films

Magnesium is an attractive hydrogen storage candidate due to its high gravimetric and volumetric storage capacities (7.6 wt.% and 110 gH<sub>2</sub>/l, respectively). Unfortunately, its use as a storage material for hydrogen is hampered by the high stability of its hydride, its high diss...

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Autores principales:	Omar Mounkachi, Asmae Akrouchi, Ghassane Tiouitchi, Marwan Lakhal, Elmehdi Salmani, Abdelilah Benyoussef, Abdelkader Kara, Abdellah El Kenz, Hamid Ez-Zahraouy, Amine El Moutaouakil
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	DFT calculations hydrogen storage MgH<sub>2</sub> thin films strain stress size Technology T
Acceso en línea:	https://doaj.org/article/65ca5859efa245ff967e43632998b453
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spelling	oai:doaj.org-article:65ca5859efa245ff967e43632998b4532021-11-25T17:28:21ZStability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films10.3390/en142277371996-1073https://doaj.org/article/65ca5859efa245ff967e43632998b4532021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1073/14/22/7737https://doaj.org/toc/1996-1073Magnesium is an attractive hydrogen storage candidate due to its high gravimetric and volumetric storage capacities (7.6 wt.% and 110 gH<sub>2</sub>/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<sub>2</sub> 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<sub>2</sub> thin films combined with the stress/strain effects induce a significant enhancement in the hydrogen storage properties of MgH<sub>2</sub>.Omar MounkachiAsmae AkrouchiGhassane TiouitchiMarwan LakhalElmehdi SalmaniAbdelilah BenyoussefAbdelkader KaraAbdellah El KenzHamid Ez-ZahraouyAmine El MoutaouakilMDPI AGarticleDFT calculationshydrogen storageMgH<sub>2</sub> thin filmsstrainstresssizeTechnologyTENEnergies, Vol 14, Iss 7737, p 7737 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	DFT calculations hydrogen storage MgH<sub>2</sub> thin films strain stress size Technology T
spellingShingle	DFT calculations hydrogen storage MgH<sub>2</sub> thin films strain stress size Technology T Omar Mounkachi Asmae Akrouchi Ghassane Tiouitchi Marwan Lakhal Elmehdi Salmani Abdelilah Benyoussef Abdelkader Kara Abdellah El Kenz Hamid Ez-Zahraouy Amine El Moutaouakil Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films
description	Magnesium is an attractive hydrogen storage candidate due to its high gravimetric and volumetric storage capacities (7.6 wt.% and 110 gH<sub>2</sub>/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<sub>2</sub> 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<sub>2</sub> thin films combined with the stress/strain effects induce a significant enhancement in the hydrogen storage properties of MgH<sub>2</sub>.
format	article
author	Omar Mounkachi Asmae Akrouchi Ghassane Tiouitchi Marwan Lakhal Elmehdi Salmani Abdelilah Benyoussef Abdelkader Kara Abdellah El Kenz Hamid Ez-Zahraouy Amine El Moutaouakil
author_facet	Omar Mounkachi Asmae Akrouchi Ghassane Tiouitchi Marwan Lakhal Elmehdi Salmani Abdelilah Benyoussef Abdelkader Kara Abdellah El Kenz Hamid Ez-Zahraouy Amine El Moutaouakil
author_sort	Omar Mounkachi
title	Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films
title_short	Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films
title_full	Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films
title_fullStr	Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films
title_full_unstemmed	Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films
title_sort	stability, electronic structure and thermodynamic properties of nanostructured mgh<sub>2</sub> thin films
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/65ca5859efa245ff967e43632998b453
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Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH<sub>2</sub> Thin Films

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