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Many key performance characteristics of carbon-based lithium-ion batteryanodes are largely determined by the strength of binding between lithium (Li)and sp2 carbon (C), which can vary significantly with subtle changes insubstrate structure, chemistry, and morphology. Here, we use density functionaltheory calculations to investigate the interactions of Li with a wide varietyof sp2 C substrates, including pristine, defective, and strained graphene;planar C clusters; nanotubes; C edges; and multilayer stacks. In almost allcases, we find a universal linear relation between the Li-C binding energy andthe work required to fill previously unoccupied electronic states within thesubstrate. This suggests that Li capacity is predominantly determined by twokey factors -- namely, intrinsic quantum capacitance limitations and theabsolute placement of the Fermi level. This simple descriptor allows forstraightforward prediction of the Li-C binding energy and related batterycharacteristics in candidate C materials based solely on the substrateelectronic structure. It further suggests specific guidelines for designingmore effective C-based anodes. The method should be broadly applicable tocharge-transfer adsorption on planar substrates, and provides aphenomenological connection to established principles in supercapacitor andcatalyst design.

Assessing carbon-based anodes for lithium-ion batteries: A universal description of charge-transfer binding