Theoretical study of stability of graphite intercalation compounds with Brønsted acids |
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| Authors: | M.V. Savoskin A.P. Yaroshenko G.E. Whyman M.M. Mestechkin R.D. Mysyk V.N. Mochalin |
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| Affiliation: | L.M. Litvinenko Institute of Physical-Organic & Coal Chemistry of National Academy of Sciences of Ukraine, 70 R.Luxemburg str., Donetsk 83114, Ukraine |
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| Abstract: | The instability of acceptor graphite intercalation compounds (GICs) with Brønsted acids is a main obstacle to their extensive industrial use. Electron transfer from the solvated anion to the positively charged graphene layer is considered to be the first and rate-limiting step in the decomposition process, with the ionization potential of the intercalated anion being a measure of the stability of GICs. The effects of the hydrogen bonding and Coulomb interaction on the GIC stability are discussed. |
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| Keywords: | A. Graphite B. Intercalation C. Molecular simulation |
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