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Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
Open accessAbstract
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful to experimental conditions so far, and to emphasize to theorists that the inherently interdisciplinary nature of this subject requires bridging the gap between solid and liquid state perspectives. We consider liquid ethylene carbonate (EC) decomposition on lithium intercalated graphite, lithium metal, oxide-coated graphite, and spinel manganese oxide surfaces. These calculations are put in the context of more widely studied water–solid interfaces. Our main themes include kinetically controlled two-electron-induced reactions, the breaking of a previously much neglected chemical bond in EC, and electron tunneling. Future work on modeling batteries at atomic length scales requires capabilities beyond state-of-the-art, which emphasizes that applied battery research can and should drive fundamental science development.
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Cites
Electron transfer reactions in chemistry. Theory and experiment
Marcus, R. A. (1993) · Reviews of Modern Physics · doi:10.1103/revmodphys.65.599 · Cited by 3,667
Cited by
Electrolytes and Interphases in Li-Ion Batteries and Beyond
Xu, K. (2014) · Chemical Reviews · doi:10.1021/cr500003w · Cited by 5,566
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries
Wang, A., Kadam, S., Li, H., Shi, S., & Qi, Y. (2018) · npj Computational Materials · doi:10.1038/s41524-018-0064-0 · Cited by 1,639
Non-flammable electrolyte enables Li-metal batteries with aggressive cathode chemistries
Fan, X., Chen, L., Borodin, O., Ji, X., Chen, J., Hou, S., Deng, T., Zheng, J., Yang, C., Liou, S.-C., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-018-0183-2 · Cited by 1,371
Hu, X., Xu, L., Lin, X., & Pecht, M. (2020) · Joule · doi:10.1016/j.joule.2019.11.018 · Cited by 1,320
Highly Fluorinated Interphases Enable High-Voltage Li-Metal Batteries
Fan, X., Chen, L., Ji, X., Deng, T., Hou, S., Chen, J., Zheng, J., Wang, F., Jiang, J., Xu, K., et al. (2018) · Chem · doi:10.1016/j.chempr.2017.10.017 · Cited by 961
Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook
Adenusi, H., Chass, G. A., Passerini, S., Tian, K. V., & Chen, G. (2023) · Advanced Energy Materials · doi:10.1002/aenm.202203307 · Cited by 830
Radin, M. D., Hy, S., Sina, M., Fang, C., Liu, H., Vinckeviciute, J., Zhang, M., Whittingham, M. S., Meng, Y. S., & Van der Ven, A. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201602888 · Cited by 677
Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF6
Parimalam, B. S., MacIntosh, A. D., Kadam, R., & Lucht, B. L. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b08433 · Cited by 371
Lin, Y.-X., Liu, Z., Leung, K., Chen, L.-Q., Lu, P., & Qi, Y. (2016) · Journal of Power Sources · doi:10.1016/j.jpowsour.2016.01.078 · Cited by 287
Self-citation
Metadata
- Authors
- Leung, K.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-12-13
- Volume
- 117
- Issue
- 4
- Pages
- 1539-1547
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2950270308
- Cited by
- 170
- References
- 1
- FWCI
- 7.94
- Type
- journal article
- Language
- en
- Open access
- green
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