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Reactions of Lithium with Small Graphene Fragments: Semi-Empirical Quantum Chemical Calculations

Published online by Cambridge University Press:  10 February 2011

Marko Radosavljević ,
Peter Papanek  and
John E. Fischer
Marko Radosavljević
Affiliation:
Department of Materials Science and Engineering and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, PA 19104–6272
Peter Papanek
Affiliation:
Department of Materials Science and Engineering and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, PA 19104–6272
John E. Fischer
Affiliation:
Department of Materials Science and Engineering and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, PA 19104–6272
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Abstract

Semi-empirical and ab initio calculations [1], as well as inelastic neutron spec-troscopy [2], demonstrate that Li can bind to protonated “edge carbons” to create a moiety analogous to the organolithium monomer C2H2Li2. This provides a possible additional channel for Li uptake in high capacity Li-ion battery anodes based on low-T pyrolyzed soft carbons. Here we show that similar reactivity is exhibited by polyaro-matic hydrocarbons with the protons removed (taken as surrogates for the structural units in hard carbons). In the deprotonated PAH'es the Li serves to saturate dangling bonds, maintaining sp2 hybridization, whereas Li added to PAH'es creates sp3 carbons at the edges. In both cases this extra reactivity occurs in parallel with the usual intercalation. These findings have implications for further development in Li-ion rechargeable battery technology.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 496: Symposium Y – Materials For Electrochemical Energy Storage & Conversion II… , 1997 , 89
Copyright
Copyright © Materials Research Society 1998

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References

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