Computational and experimental search for potential polyanionic K-ion cathode materials
Abstract
Discovering high-energy cathode materials is critical to construct K-ion batteries for practical applications. Owing to the great success of layered oxides in Li- and Na-ion systems, K layered cathodes have also been investigated in recent years. However, the much larger size of K+ compared to Li or Na introduces strong K+–K+ interaction within the layer, which results in a sloped voltage profile thereby limiting the specific capacity and operating voltage. In contrast, polyanionic materials with a three-dimensional K+ arrangement can effectively mitigate K+–K+ interaction. In this work, ten K polyanionic compounds with theoretical capacity >100 mA h g–1 are screened from the Inorganic Crystal Structure Database as potential cathode materials for K-ion batteries. Among the ten proposed compounds, K2MnP2O7, K2Mn2P2O7F2, K2Fe2P2O7F2, and K6V2(PO4)4 with average voltage <4.5 V are synthesized and evaluated electrochemically. While the re-insertion of K into these compounds is not fully reversible, it may be related to the very high migration barrier that we compute for K ions. In addition, we show the successful synthesis of a series of K3V3–xCrx(PO4)4 (x = 0, 1, 2, 3) compounds. Among these, K3V2Cr(PO4)4 exhibits the largest reversible capacity, as revealed by the in situ investigation. Lastly, we find that themore »
- Authors:
-
[1];
[1];
[3];
[1];
[2]
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Univ. of California, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1828002
- Alternate Identifier(s):
- OSTI ID: 1814525
- Grant/Contract Number:
- AC02-05CH11231; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 34; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE
Citation Formats
Wang, Jingyang, Ouyang, Bin, Kim, Hyunchul, Tian, Yaosen, Ceder, Gerbrand, and Kim, Haegyeom. Computational and experimental search for potential polyanionic K-ion cathode materials. United States: N. p., 2021.
Web. doi:10.1039/d1ta05300k.
Wang, Jingyang, Ouyang, Bin, Kim, Hyunchul, Tian, Yaosen, Ceder, Gerbrand, & Kim, Haegyeom. Computational and experimental search for potential polyanionic K-ion cathode materials. United States. https://doi.org/10.1039/d1ta05300k
Wang, Jingyang, Ouyang, Bin, Kim, Hyunchul, Tian, Yaosen, Ceder, Gerbrand, and Kim, Haegyeom. Mon .
"Computational and experimental search for potential polyanionic K-ion cathode materials". United States. https://doi.org/10.1039/d1ta05300k. https://www.osti.gov/servlets/purl/1828002.
@article{osti_1828002,
title = {Computational and experimental search for potential polyanionic K-ion cathode materials},
author = {Wang, Jingyang and Ouyang, Bin and Kim, Hyunchul and Tian, Yaosen and Ceder, Gerbrand and Kim, Haegyeom},
abstractNote = {Discovering high-energy cathode materials is critical to construct K-ion batteries for practical applications. Owing to the great success of layered oxides in Li- and Na-ion systems, K layered cathodes have also been investigated in recent years. However, the much larger size of K+ compared to Li or Na introduces strong K+–K+ interaction within the layer, which results in a sloped voltage profile thereby limiting the specific capacity and operating voltage. In contrast, polyanionic materials with a three-dimensional K+ arrangement can effectively mitigate K+–K+ interaction. In this work, ten K polyanionic compounds with theoretical capacity >100 mA h g–1 are screened from the Inorganic Crystal Structure Database as potential cathode materials for K-ion batteries. Among the ten proposed compounds, K2MnP2O7, K2Mn2P2O7F2, K2Fe2P2O7F2, and K6V2(PO4)4 with average voltage <4.5 V are synthesized and evaluated electrochemically. While the re-insertion of K into these compounds is not fully reversible, it may be related to the very high migration barrier that we compute for K ions. In addition, we show the successful synthesis of a series of K3V3–xCrx(PO4)4 (x = 0, 1, 2, 3) compounds. Among these, K3V2Cr(PO4)4 exhibits the largest reversible capacity, as revealed by the in situ investigation. Lastly, we find that the redox couples in many of these compounds sit at remarkably high potential, even higher than in equivalent Li compounds, which brings both opportunities and challenges in the future research of K polyanion cathodes.},
doi = {10.1039/d1ta05300k},
journal = {Journal of Materials Chemistry. A},
number = 34,
volume = 9,
place = {United States},
year = {Mon Aug 16 00:00:00 EDT 2021},
month = {Mon Aug 16 00:00:00 EDT 2021}
}
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