Hydrogen storage in polylithiated BC3 monolayer sheet
2013 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 170, 39-43 p.Article in journal (Refereed) Published
We perform a detailed study on the stability, electronic structure and hydrogen storage capacity of polylithiated (CLi3 functionalized) boron carbide (BC3) monolayer sheet using first-principles calculations. The binding of the CLi3 radical to the boron carbide (BC3) monolayer sheet is found to be large enough to ensure its uniform distribution without any clustering. The structural stability has been confirmed by molecular dynamics. Each lithium atom is able to accommodate 4 H2 molecules with an average binding energy of 0.21 eV, which is suitable for reversible H2 adsorption/desorption at ambient temperatures. The uptake of H2 is found to reach up to 9.83 wt% in polylithiated BC3 monolayer sheet.
Place, publisher, year, edition, pages
Uppsala, 2013. Vol. 170, 39-43 p.
Nanosheet, Hydrogen storage, Polylithiation
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-206627DOI: 10.1016/j.ssc.2013.07.016ISI: 000325594500009OAI: oai:DiVA.org:uu-206627DiVA: diva2:644753