Formation of the solid electrolyte interphase during the initial charge-discharge cycle of a Lithium-ion battery is one of the long-standing open questions in battery technology. Using ab-initio calculations, we show that Lithium ions strongly bind to bare graphene and graphite surfaces. Adsorption energies are even higher when the surfaces are oxygen-terminated. The strength of the Lithium-carbon bond is similar to chemisorbed hydrogen or oxygen, which suggests that substitution reactions occur during the first charge cycle. We here propose such reactions that lead to the commonly observed reaction products.

Adsorption of Lithium at graphite surfaces and the formation of the solid-electrolyte interphase

244th National Meeting (2012)

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