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Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Department of Physics, Central University of Rajasthan,.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Department of Materials and Engineering, Royal Institute of Technology (KTH).
2014 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 39, no 6, 2560-2566 p.Article in journal (Refereed) Published
Abstract [en]

The hydrogen (H-2) storage capacity of defected graphane (CH) functionalized by polylithiated species CLi3 and CLi4 has been investigated by means of first-principles DFT calculations. The stability and electronic structures of these potential H-2 storage materials have also been studied. The binding of these lithium rich species (CLi3, CLi4) to the CH sheet has been found to be strong enough to avoid clustering. The nature of bonding in C-Li and C-C has been revealed by Bader charge analysis. It has been found that when both sides of CH sheet are functionalized by polylithiated species, a storage capacity of more than 13 wt % can be achieved with adsorption energies of H-2 in the range of 0.25 eV-0.35 eV, which is suitable for an efficient H-2 storage.

Place, publisher, year, edition, pages
Uppsala, 2014. Vol. 39, no 6, 2560-2566 p.
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-206635DOI: 10.1016/j.ijhydene.2013.11.083ISI: 000331920100015OAI: oai:DiVA.org:uu-206635DiVA: diva2:644773
Available from: 2013-09-02 Created: 2013-09-02 Last updated: 2017-12-06Bibliographically approved
In thesis
1. Computational Insights on Functional Materials for Clean Energy Storage: Modeling, Structure and Thermodynamics
Open this publication in new window or tab >>Computational Insights on Functional Materials for Clean Energy Storage: Modeling, Structure and Thermodynamics
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. But the transformation towards the hydrogen-based economy is hindered by the unavailability of suitable storage medium for hydrogen. First principles calculations based on density functional theory has been employed in this thesis to investigate the structures modelling and thermodynamics of various efficient materials capable of storing hydrogen under chemisorption and physisorption mechanisms.

Thanks to their high storage capacity, abundance and low cost, metal hydride (MgH2) has been considered as promising choice for hydrogen storage. However, the biggest drawback is their strong binding with the absorbed hydrogen under chemisorption, which make them inappropriate for operation at ambient conditions. Different strategies have been applied to improve the thermodynamics including doping with light and transitions metals in different phases of MgH2 in bulk form.  Application of mechanical strain along with Al, Si and Ti doping on MgH2 (001) and (100) surfaces has also been found very useful in lowering the dehydrogenation energies that ultimately improve adsorption/desorption temperatures.

Secondly, in this thesis, two-dimensional materials with high surface area have been studied for the adsorption of hydrogen in molecular form (H2) under physisorption. The main disadvantage of this kind of storage is that the adsorption of H2 with these nanostructures likes graphane, silicene, silicane, BN-sheets, BC3 sheets are low and demand operation at cryogenic conditions. To enhance the H2 binding and attain high storage capacity the above-mentioned nanostructures have been functionalized with light metals (alkali, alkaline) and polylithiated species  (OLi2, CLi3, CLi4). The stabilities of the designed functional materials for H2 storage have been verified by means of molecular dynamics simulations.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2013. 66 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1073
Keyword
Density functional theory, Molecular dynamics, Hydrogen storage, Chemisorption, Physisorption, Functionalization
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-206938 (URN)978-91-554-8751-5 (ISBN)
Public defence
2013-10-28, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2013-10-04 Created: 2013-09-07 Last updated: 2014-01-23

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Hussain, TanveerAhuja, Rajeev

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