Metal Functionalized Silicene for Efficient Hydrogen Storage
2013 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 14, no 15, 3463-3466 p.Article in journal (Refereed) Published
First-principles calculations based on density functional theory are used to investigate the electronic structure along with the stability, bonding mechanism, band gap, and charge transfer of metal-functionalized silicene to envisage its hydrogen-storage capacity. Various metal atoms including Li, Na, K, Be, Mg, and Ca are doped into the most stable configuration of silicene. The corresponding binding energies and charge-transfer mechanisms are discussed from the perspective of hydrogen-storage compatibility. The Li and Na metal dopants are found to be ideally suitable, not only for strong metal-to-substrate binding and uniform distribution over the substrate, but also for the high-capacity storage of hydrogen. The stabilities of both Li- and Na-functionalized silicene are also confirmed through molecular dynamics simulations. It is found that both of the alkali metals, Li+ and Na+, can adsorb five hydrogen molecules, attaining reasonably high storage capacities of 7.75 and 6.9 wt%, respectively, with average adsorption energies within the range suitable for practical hydrogen-storage applications.
Place, publisher, year, edition, pages
2013. Vol. 14, no 15, 3463-3466 p.
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-206630DOI: 10.1002/cphc.201300548ISI: 000328674000008OAI: oai:DiVA.org:uu-206630DiVA: diva2:644760