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dc.contributor.authorUl Haq, Bakhtiar
dc.contributor.authorKanoun, Mohammed
dc.contributor.authorAhmed, Rashid
dc.contributor.authorBououdina, M.
dc.contributor.authorGoumri-Said, Souraya
dc.date.accessioned2015-08-03T11:54:49Z
dc.date.available2015-08-03T11:54:49Z
dc.date.issued2014-06
dc.identifier.issn03603199
dc.identifier.doi10.1016/j.ijhydene.2014.04.014
dc.identifier.urihttp://hdl.handle.net/10754/563575
dc.description.abstractBy employing the state of art first principles approaches, comprehensive investigations of a very promising hydrogen storage material, Mg 2FeH6 hydride, is presented. To expose its hydrogen storage capabilities, detailed structural, elastic, electronic, optical and dielectric aspects have been deeply analysed. The electronic band structure calculations demonstrate that Mg2FeH6 is semiconducting material. The obtained results of the optical bandgap (4.19 eV) also indicate that it is a transparent material for ultraviolet light, thus demonstrating its potential for optoelectronics application. The calculated elastic properties reveal that Mg2FeH6 is highly stiff and stable hydride. Finally, the calculated hydrogen (H2) storage capacity (5.47 wt.%) within a reasonable formation energy of -78 kJ mol-1, at room temperature, can be easily achievable, thus making Mg2FeH6 as potential material for practical H2 storage applications. Copyright © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
dc.description.sponsorshipAuthors from Universiti Teknologi Malaysia would like to thank the financial support from the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM) of this research work through grant number Q.J13000.7126.00J33. Moreover great thanks to the research computing service at KAUST for the access to computational resources.
dc.publisherElsevier BV
dc.subjectDFT
dc.subjectElectronic structure
dc.subjectHydrides
dc.subjectOptical properties
dc.subjectStorage capacity
dc.titleHybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.identifier.journalInternational Journal of Hydrogen Energy
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia
dc.contributor.institutionNanotechnology Centre, College of Science, University of Bahrain, PO Box 32038, Bahrain
dc.contributor.institutionDepartment of Physics, College of Science, University of Bahrain, PO Box 32038, Bahrain
kaust.personKanoun, Mohammed
kaust.personGoumri-Said, Souraya


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