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Metal-functionalized silicene for efficient 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, Applied Material Physics.
2013 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 14, no 15, 3463-3466 p.Article in journal (Refereed) Published
Abstract [en]

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. Hoovering up hydrogen: A systematic density functional theory investigation shows alkali-metal doped silicene to be a promising hydrogen-storage material. The preferential sites of the dopants, stabilities of the doped systems, the bonding mechanism, and the hydrogen storage capacities are calculated by using a variety of computational methods including the projector augmented wave method, the Perdew-Burke-Ernzerhof variant of the generalized gradient approximation, the Nosé-Hoover thermostat, and Bader charge analysis.

Place, publisher, year, edition, pages
2013. Vol. 14, no 15, 3463-3466 p.
Keyword [en]
charge transfer, density functional calculations, hydrogen storage, hydrogenation, silicene
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-140031DOI: 10.1002/cphc.201300548ISI: 000328674000008ScopusID: 2-s2.0-84885960648OAI: diva2:689670
Carl Tryggers foundation Swedish Research CouncilSwedish Energy Agency

QC 20140121

Available from: 2014-01-21 Created: 2014-01-16 Last updated: 2014-01-23Bibliographically approved

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