Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

Hankel, Marlies and Searles, Debra J. (2016) Lithium storage on carbon nitride, graphenylene and inorganic graphenylene. Physical Chemistry Chemical Physics, 18 21: 14205-14215. doi:10.1039/c5cp07356a

Author Hankel, Marlies
Searles, Debra J.
Title Lithium storage on carbon nitride, graphenylene and inorganic graphenylene
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2016-01-01
Year available 2016
Sub-type Article (original research)
DOI 10.1039/c5cp07356a
Open Access Status Not Open Access
Volume 18
Issue 21
Start page 14205
End page 14215
Total pages 11
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Language eng
Formatted abstract
We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes. The graphitic carbon nitride membrane, g-CN, is found to have a large Li storage capacity of at least 813 mA h g−1 (LiCN). However, it is also found that the Li interacts very strongly with the membrane indicating that this is most likely irreversible. According to the calculations, graphenylene or biphenylene carbon (BPC) has a storage capacity of 487 mA h g−1 (Li1.5C6) which is higher than that for graphite. We also find that Li is very mobile on these materials and does not interact as strongly with the membrane making it a more suitable anode material. Inorganic graphenylene, which is a boron nitride analog of graphenylene, shows very low binding energies, much lower than the cohesive energy of lithium, and it appears to be unsuitable as an anode material for lithium ion batteries. We discuss how charge transfer leads to the very different behaviour observed in these three similar materials
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

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Created: Fri, 15 Jul 2016, 21:38:29 EST by Mrs Louise Nimwegen on behalf of School of Chemistry & Molecular Biosciences