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Pressure induced manifold enhancement of Li-kinetics in FCC fullerene

Das, Deya and Han, Sang Soo and Lee, Kwang-Ryeol and Singh, Abhishek K (2014) Pressure induced manifold enhancement of Li-kinetics in FCC fullerene. In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (39). pp. 21688-21693.

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Official URL: http://dx.doi.org/ 10.1039/c4cp03251a


The reduction of the diffusion energy barrier for Li in electrodes is one of the required criteria to achieve better performances in Li ion batteries. Using density functional theory based calculations, we report a pressure induced manifold enhancement of Li-kinetics in bulk FCC fullerene. Scanning of the potential energy surface reveals a diffusion path with a low energy barrier of 0.62 eV, which reduces further under the application of hydrostatic pressure. The pressure induced reduction in the diffusion barrier continues till a uniform volume strain of 17.7% is reached. Further enhancement of strain increases the barrier due to the repulsion caused by C-C bond formation between two neighbouring fullerenes. The decrease in the barrier is attributed to the combined effect of charge transfer triggered by the enhanced interaction of Li with the fullerene as well as the change in profile of the local potential, which becomes more attractive for Li. The lowering of the barrier leads to an enhancement of two orders of magnitude in Li diffusivity at room temperature making pressurized bulk fullerene a promising artificial solid electrolyte interface (SEI) for a faster rechargeable battery.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 20 Nov 2014 05:06
Last Modified: 20 Nov 2014 05:06
URI: http://eprints.iisc.ac.in/id/eprint/50316

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