Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/51402
Title: Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials
Contributor(s): Naqvi, Syeda R (author); Hussain, Tanveer  (author)orcid ; Luo, Wei (author); Ahuja, Rajeev (author)
Publication Date: 2018-08-02
Open Access: Yes
DOI: 10.1007/s12274-017-1954-zOpen Access Link
Handle Link: https://hdl.handle.net/1959.11/51402
Abstract: 

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 (H2) 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 SiC7 sheets could bind a maximum of 4 to 5 H2 molecules. A high H2 gravimetric density was achieved for several dopants at a doping concentration of 12.50%. The H2 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 H2 storage media under ambient conditions.

Publication Type: Journal Article
Source of Publication: Nano Research, 11(7), p. 3802-3813
Publisher: Tsinghua University Press
Place of Publication: China
ISSN: 1998-0000
1998-0124
Fields of Research (FoR) 2020: 340701 Computational chemistry
510403 Condensed matter modelling and density functional theory
340302 Macromolecular materials
Socio-Economic Objective (SEO) 2020: 170308 Hydrogen storage
170803 Hydro-electric energy
170899 Renewable energy not elsewhere classified
Peer Reviewed: Yes
HERDC Category Description: C1 Refereed Article in a Scholarly Journal
Appears in Collections:Journal Article
School of Science and Technology

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