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Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
Open accessAbstract
A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial charge transfer to the anion is responsible for the large voltage difference between oxides, sulfides, and selenides. Ionic relaxation, as a result of Li intercalation, causes nonrigid-band effects in the density of states of these materials. Suggestions for compounds that may have a substantially larger voltage than currently used materials are also presented.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
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Thackeray, M. M., Wolverton, C., & Isaacs, E. D. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21892e · Cited by 2,515
First-principles prediction of redox potentials in transition-metal compounds withLDA+U
Zhou, F., Cococcioni, M., Marianetti, C. A., Morgan, D., & Ceder, G. (2004) · Physical Review B · doi:10.1103/physrevb.70.235121 · Cited by 1,085
Self-citationVisualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries
McCalla, E., Abakumov, A. M., Saubanère, M., Foix, D., Berg, E. J., Rousse, G., Doublet, M.-L., Gonbeau, D., Novák, P., Van Tendeloo, G., et al. (2015) · Science · doi:10.1126/science.aac8260 · Cited by 854
Li, W., Yang, Y., Zhang, G., & Zhang, Y.-W. (2015) · Nano Letters · doi:10.1021/nl504336h · Cited by 773
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures
Rong, Z., Malik, R., Canepa, P., Sai Gautam, G., Liu, M., Jain, A., Persson, K., & Ceder, G. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b02342 · Cited by 561
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Metadata
- Authors
- Aydinol, M. K., Kohan, A. F., Ceder, G., Cho, K., & Joannopoulos, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1997-07-15
- Volume
- 56
- Issue
- 3
- Pages
- 1354-1365
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2092098411
- Cited by
- 1,388
- References
- 1
- FWCI
- 26.14
- Type
- journal article
- Language
- en
- Open access
- green
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- Aydinol, M. K., Kohan, A. F., Ceder, G., Cho, K., & Joannopoulos, J. (1997). Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides. Physical Review B. https://doi.org/10.1103/physrevb.56.1354
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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