Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride

Handle URI:
http://hdl.handle.net/10754/563575
Title:
Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride
Authors:
Ul Haq, Bakhtiar; Kanoun, Mohammed; Ahmed, Rashid; Bououdina, M.; Goumri-Said, Souraya
Abstract:
By 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Publisher:
Elsevier BV
Journal:
International Journal of Hydrogen Energy
Issue Date:
Jun-2014
DOI:
10.1016/j.ijhydene.2014.04.014
Type:
Article
ISSN:
03603199
Sponsors:
Authors 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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorUl Haq, Bakhtiaren
dc.contributor.authorKanoun, Mohammeden
dc.contributor.authorAhmed, Rashiden
dc.contributor.authorBououdina, M.en
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T11:54:49Zen
dc.date.available2015-08-03T11:54:49Zen
dc.date.issued2014-06en
dc.identifier.issn03603199en
dc.identifier.doi10.1016/j.ijhydene.2014.04.014en
dc.identifier.urihttp://hdl.handle.net/10754/563575en
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.en
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.en
dc.publisherElsevier BVen
dc.subjectDFTen
dc.subjectElectronic structureen
dc.subjectHydridesen
dc.subjectOptical propertiesen
dc.subjectStorage capacityen
dc.titleHybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydrideen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalInternational Journal of Hydrogen Energyen
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysiaen
dc.contributor.institutionNanotechnology Centre, College of Science, University of Bahrain, PO Box 32038, Bahrainen
dc.contributor.institutionDepartment of Physics, College of Science, University of Bahrain, PO Box 32038, Bahrainen
kaust.authorKanoun, Mohammeden
kaust.authorGoumri-Said, Sourayaen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.