Hexagonal Boron Nitride Sheet Decorated by Polylithiated Species for Efficient and Reversible Hydrogen Storage
2013 (English)In: Science of Advanced Materials, ISSN 1947-2935, Vol. 5, no 12, 1960-1966 p.Article in journal (Refereed) Published
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.
Functionalized, Polylithiated, Molecular Dynamics, Storage Capacity, Adsorption Energy
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-140165DOI: 10.1166/sam.2013.1663ISI: 000328005200020ScopusID: 2-s2.0-84888410089OAI: oai:DiVA.org:kth-140165DiVA: diva2:689295
FunderThe Wenner-Gren FoundationFormas
QC 201401202014-01-202014-01-172014-01-20Bibliographically approved