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

Bakhtiar Ul Haq, Mohammed Kanoun, Rashid Ahmed, M. Bououdina, Souraya Goumri-Said

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)9709-9717
Number of pages9
JournalInternational Journal of Hydrogen Energy
Issue number18
StatePublished - Jun 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Condensed Matter Physics
  • Fuel Technology
  • Renewable Energy, Sustainability and the Environment


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