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Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study

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Abstract

Interaction between lithium and carbonaceous materials has gained a lot of importance in lithium battery industry as an important source of energy and storage. The size, dimension, curvature and chirality of the carbonaceous materials are found to be very important factors in controlling the sequential binding of lithium. The propensity of lithium binding to the monolayer carbonaceous materials has been studied using Density functional theory (DFT). Structural and energetical parameters of the complexes have been analyzed through interaction energy, sequential energy, Mulliken population analysis and spin density distribution. Spin density of odd Li doped systems reveals the preferences for addition of further lithium atoms on the surface. Upon analyzing the interaction energy in armchair carbon nanotubes (A-CNTs) and zigzag carbon nanotubes (Z-CNTs), it has been observed that external and internal surfaces of CNTs have contrasting binding preferences for sequential addition of Li atoms. Internal surface is found to be more feasible site for lithium adsorption than the external surface. This current study provides fundamental understanding of the mechanism of lithium adsorption in lithium battery.

An exhaustive analysis has been carried out to study the lithium adsorption on the carbonaceous materials such as corannulene, sumanene and CNT. Our study provides in depth understanding on the adsorption of Li on buckybowls and carbon nanotubes with various size, dimension and chirality.

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Acknowledgements

We thank CSIR-12 th five year projects and TCOF fellowships for the support. GNS thanks DST for the award of J C Bose National fellowship. SP acknowledges the support of DST Young Scientist scheme.

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Supplementary Information (SI)

Figures S1 to S10 are available in the Supplementary Information at www.ias.ac.in/chemsci.

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Authors and Affiliations

  1. Centre for Molecular Modelling, CSIR-Indian Institute of Chemical Technology, Tarnaka, Hyderabad, Telengana, 500 607, India

    SWATI PANIGRAHI, DEIVASIGAMANI UMADEVI & G NARAHARI SASTRY

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  1. SWATI PANIGRAHI
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  2. DEIVASIGAMANI UMADEVI
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  3. G NARAHARI SASTRY
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Correspondence to SWATI PANIGRAHI or G NARAHARI SASTRY.

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PANIGRAHI, S., UMADEVI, D. & SASTRY, G.N. Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study. J Chem Sci 128, 1641–1649 (2016). https://doi.org/10.1007/s12039-016-1171-4

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  • DOI: https://doi.org/10.1007/s12039-016-1171-4

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