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Hexagonal Boron Nitride Sheet Decorated by Polylithiated Species for Efficient and Reversible Hydrogen Storage
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
Dongguk University, South Korea .
2013 (English)In: Science of Advanced Materials, ISSN 1947-2935, Vol. 5, no 12, 1960-1966 p.Article in journal (Refereed) Published
Abstract [en]

In the quest for promising hydrogen storage materials, we have performed first principles calculations on CLi3 and OLi2 decorated hexagonal boron nitride (h-BN), sheet. The strong binding of the polylithiated species to pristine and doped BN sheet and the large distance between these functionalized species ensure their uniform distribution over the sheet without being clustered. MD simulations have also confirmed the stabilities of both functionalized systems. Bader analysis and density of states reveals the bonding nature in the systems. A reasonably high H-2 storage capacity with the adsorption energies within the desired window suggests that these systems hold promise as efficient H-2 storage mediums.

Place, publisher, year, edition, pages
2013. Vol. 5, no 12, 1960-1966 p.
Keyword [en]
Functionalized, Polylithiated, Molecular Dynamics, Storage Capacity, Adsorption Energy
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-140165DOI: 10.1166/sam.2013.1663ISI: 000328005200020ScopusID: 2-s2.0-84888410089OAI: diva2:689295
The Wenner-Gren FoundationFormas

QC 20140120

Available from: 2014-01-20 Created: 2014-01-17 Last updated: 2014-01-20Bibliographically approved

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