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Density Functional Theory Calculations of Alkali Metal (Li, Na, and K) Graphite Intercalation Compounds
Abstract
First-principles calculations were done to examine the energetics of alkali metal intercalation into graphite. Calculations based on the exchange-correlation functionals that include a nonlocal correlation were found to give reasonable agreement with experiments concerning the crystal structure of graphite and LiC 6, binding energy of graphene sheets, and Li intercalation potential. We found that K intercalation from KC 8 to KC 6 cannot be achieved through electrochemical reactions. We also found that the absence of the stage-I structures for Na graphite intercalation compounds such as NaC 6 or NaC 8 is linked to a relatively high redox potential of Na/Na + compared to that of Li/Li + .
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Cites
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
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Luo, W., Shen, F., Bommier, C., Zhu, H., Ji, X., & Hu, L. (2016) · Accounts of Chemical Research · doi:10.1021/acs.accounts.5b00482 · Cited by 1,081
Sodium Metal Anodes: Emerging Solutions to Dendrite Growth
Lee, B., Paek, E., Mitlin, D., & Lee, S. W. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00642 · Cited by 940
Hard Carbon as Sodium‐Ion Battery Anodes: Progress and Challenges
Xiao, B., Rojo, T., & Li, X. (2019) · ChemSusChem · doi:10.1002/cssc.201801879 · Cited by 432
Qi, Y., Lu, Y., Ding, F., Zhang, Q., Li, H., Huang, X., Chen, L., & Hu, Y. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201900005 · Cited by 312
Yoon, G., Kim, H., Park, I., & Kang, K. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201601519 · Cited by 299
Metadata
- Authors
- Okamoto, Y.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-12-19
- Volume
- 118
- Issue
- 1
- Pages
- 16-19
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2330926139
- Cited by
- 201
- References
- 1
- FWCI
- 4.59
- Type
- journal article
- Language
- en
- Open access
- closed
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- Okamoto, Y. (2014). Density Functional Theory Calculations of Alkali Metal (Li, Na, and K) Graphite Intercalation Compounds. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp4063753
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