A first principles investigation of lithium and sodium ion diffusion in C60 molecular solids

C60-based molecular solids have shown promise as important constituents in electrode materials as well as for providing interfacial stability for solid state electrolytes in alkali ion batteries. At room temperature, the solid state C60 crystal is characterized by a face-centered cubic (FCC) structure, with large interstitial voids, which can accommodate and promote ion transport. In this regard, using density functional theory (DFT), we examined the diffusion of lithium and sodium ions within the FCC C60 lattice. The underlying diffusion mechanism for both ions consisted of motion between interstitial tetrahedral and octahedral voids within the C60 lattice. Multiple energy minimum sites were located within each interstitial void, and the diffusion of the ions involved jumps within voids as well as between voids. The rate-limiting step for ion diffusion corresponded to the motion between the tetrahedral and octahedral voids, and the respective activation barriers were determined to be 0.34 eV for lithium and 0.28 eV for sodium. Importantly, the evaluated activation barriers compare favorably with those of currently used solid state electrolytes and electrode materials in alkali ion batteries. These calculations provide insights into the diffusion mechanisms of alkali ions in C60 lattices and should enable utilizing C60 as important components for alkali-ion batteries.

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © 2022 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.1c09269.

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Work Title A first principles investigation of lithium and sodium ion diffusion in C60 molecular solids
Access
Open Access
Creators
  1. Rachel Gorelik
  2. Abu Asaduzzaman
  3. Venkateswara Rao Manga
  4. Abhishek Thakur
  5. Krishna Muralidharan
License In Copyright (Rights Reserved)
Work Type Article
Publisher
  1. American Chemical Society (ACS)
Publication Date March 1, 2022
Publisher Identifier (DOI)
  1. 10.1021/acs.jpcc.1c09269
Source
  1. The Journal of Physical Chemistry C
Deposited July 19, 2022

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  • Created
  • Added Manuscript-Submit-1.docx
  • Added Creator Rachel Gorelik
  • Added Creator Abu Asaduzzaman
  • Added Creator Venkateswara Rao Manga
  • Added Creator Abhishek Thakur
  • Added Creator Krishna Muralidharan
  • Published
  • Updated Work Title Show Changes
    Work Title
    • A first principles investigation of lithium and sodium ion diffusion in C60 molecular solids
    • ! A first principles investigation of lithium and sodium ion diffusion in C60 molecular solids
  • Updated Creator Abu Asaduzzaman
  • Updated Work Title Show Changes
    Work Title
    • ! A first principles investigation of lithium and sodium ion diffusion in C60 molecular solids
    • A first principles investigation of lithium and sodium ion diffusion in C60 molecular solids
  • Updated Creator Abu Asaduzzaman