Hydrogen storage in polylithiated BC3 monolayer sheet
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 l...
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Published in | Solid state communications Vol. 170; pp. 39 - 43 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Kidlington
Elsevier Ltd
01.09.2013
Elsevier |
Subjects | |
Online Access | Get full text |
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Summary: | 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 4H2 molecules with an average binding energy of 0.21eV, which is suitable for reversible H2 adsorption/desorption at ambient temperatures. The uptake of H2 is found to reach up to 9.83wt% in polylithiated BC3 monolayer sheet.
•The stable polylithiated (CLi3 functionalized) boron carbide (BC3) monolayer sheet was revealed.•The binding of the CLi3 radical to the boron carbide (BC3) monolayer sheet is strong enough to avoid any clustering.•Each lithium atom can accommodate 4H2 molecules with an average binding energy of 0.21eV.•The uptake of H2 is found to reach up to 9.83wt% in polylithiated BC3 monolayer sheet. |
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ISSN: | 0038-1098 1879-2766 1879-2766 |
DOI: | 10.1016/j.ssc.2013.07.016 |