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 H2 storage capacity with the adsorption energies within the desired window suggests that these systems hold promise as efficient H2 storage mediums.
Place, publisher, year, edition, pages
Uppsala, 2013. Vol. 5, no 12, 1960-1966 p.
Polylithiated, Functionalization, Storage Capacity
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-206628DOI: 10.1166/sam.2013.1663ISI: 000328005200020OAI: oai:DiVA.org:uu-206628DiVA: diva2:644758