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Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials
Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.ORCID iD: 0000-0003-1231-9994
2018 (English)In: Nano Reseach, ISSN 1998-0124, E-ISSN 1998-0000, Vol. 11, no 7, p. 3802-3813Article in journal (Refereed) Published
Abstract [en]

A planar honeycomb monolayer of siligraphene (SiC7) could be a prospective medium for clean energy storage due to its light weight, and its remarkable mechanical and unique electronic properties. By employing van der Waals-induced first principles calculations based on density functional theory (DFT), we have explored the structural, electronic, and hydrogen (H-2) storage characteristics of SiC7 sheets decorated with various light metals. The binding energies of lithium (Li), sodium (Na), potassium (K), magnesium (Mg), calcium (Ca),scandium (Sc), and titanium (Ti) dopants on a SiC7 monolayer were studied at various doping concentrations, and found to be strong enough to counteract the metal clustering effect. We further verified the stabilities of the metallized SiC7 sheets at room temperature using ab initio molecular dynamics (MD) simulations. Bader charge analysis revealed that upon adsorption, due to the difference in electronegativity, all the metal adatoms donated a fraction of their electronic charges to the SiC7 sheet. Each partially charged metal center on the SiC(7)sheets could bind a maximum of 4 to 5 H-2 molecules. A high H-2 gravimetric density was achieved for several dopants at a doping concentration of 12.50%. The H-2 binding energies were found to fall within the ideal range of 0.2-0.6 eV. Based on these findings, we propose that metal-doped SiC7 sheets can operate as efficient H-2 storage media under ambient conditions.

Place, publisher, year, edition, pages
Tsinghua Univ Press , 2018. Vol. 11, no 7, p. 3802-3813
Keywords [en]
clean energy, functionalization, binding characteristics, dopants
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-233293DOI: 10.1007/s12274-017-1954-zISI: 000440731800027Scopus ID: 2-s2.0-85040078052OAI: oai:DiVA.org:kth-233293DiVA, id: diva2:1239386
Funder
Swedish Research CouncilStandUpSwedish Energy AgencySwedish Institute
Note

QC 20180816

Available from: 2018-08-16 Created: 2018-08-16 Last updated: 2020-01-29Bibliographically approved

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Ahuja, Rajeev

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