Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes Article Swipe
Bin Ouyang
,
Nongnuch Artrith
,
Zhengyan Lun
,
Zinab Jadidi
,
Daniil A. Kitchaev
,
Huiwen Ji
,
Alexander Urban
,
Gerbrand Ceder
·
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1002/aenm.201903240
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1002/aenm.201903240
Fluorine substitution is a critical enabler for improving the cycle life and energy density of disordered rocksalt (DRX) Li‐ion battery cathode materials which offer prospects for high energy density cathodes, without the reliance on limited mineral resources. Due to the strong Li–F interaction, fluorine also is expected to modify the short‐range cation order in these materials which is critical for Li‐ion transport. In this work, density functional theory and Monte Carlo simulations are combined to investigate the impact of Li–F short‐range ordering on the formation of Li percolation and diffusion in DRX materials. The modeling reveals that F substitution is always beneficial at sufficiently high concentrations and can, surprisingly, even facilitate percolation in compounds without Li excess, giving them the ability to incorporate more transition metal redox capacity and thereby higher energy density. It is found that for F levels below 15%, its effect can be beneficial or disadvantageous depending on the intrinsic short‐range order in the unfluorinated oxide, while for high fluorination levels the effects are always beneficial. Using extensive simulations, a map is also presented showing the trade‐off between transition‐metal capacity, Li‐transport, and synthetic accessibility, and two of the more extreme predictions are experimentally confirmed.
Related Topics
Concepts
Materials science
Lithium (medication)
Cathode
Fluorine
Percolation (cognitive psychology)
Battery (electricity)
Ion
Chemical physics
Oxide
Diffusion
Work (physics)
Monte Carlo method
Range (aeronautics)
Thermodynamics
Physical chemistry
Chemistry
Physics
Composite material
Organic chemistry
Neuroscience
Mathematics
Statistics
Medicine
Endocrinology
Metallurgy
Biology
Power (physics)
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/aenm.201903240
- OA Status
- green
- Cited By
- 130
- References
- 42
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3003953962
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W3003953962Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1002/aenm.201903240Digital Object Identifier
- Title
-
Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery CathodesWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2020Year of publication
- Publication date
-
2020-02-03Full publication date if available
- Authors
-
Bin Ouyang, Nongnuch Artrith, Zhengyan Lun, Zinab Jadidi, Daniil A. Kitchaev, Huiwen Ji, Alexander Urban, Gerbrand CederList of authors in order
- Landing page
-
https://doi.org/10.1002/aenm.201903240Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
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https://www.osti.gov/biblio/1596881Direct OA link when available
- Concepts
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Materials science, Lithium (medication), Cathode, Fluorine, Percolation (cognitive psychology), Battery (electricity), Ion, Chemical physics, Oxide, Diffusion, Work (physics), Monte Carlo method, Range (aeronautics), Thermodynamics, Physical chemistry, Chemistry, Physics, Composite material, Organic chemistry, Neuroscience, Mathematics, Statistics, Medicine, Endocrinology, Metallurgy, Biology, Power (physics)Top concepts (fields/topics) attached by OpenAlex
- Cited by
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130Total citation count in OpenAlex
- Citations by year (recent)
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2025: 22, 2024: 25, 2023: 35, 2022: 21, 2021: 20Per-year citation counts (last 5 years)
- References (count)
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42Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.interaction, | 43 |
| abstract_inverted_index.simulations, | 172 |
| abstract_inverted_index.substitution | 2, 99 |
| abstract_inverted_index.sufficiently | 104 |
| abstract_inverted_index.short‐range | 51, 81, 154 |
| abstract_inverted_index.surprisingly, | 109 |
| abstract_inverted_index.unfluorinated | 158 |
| abstract_inverted_index.accessibility, | 187 |
| abstract_inverted_index.concentrations | 106 |
| abstract_inverted_index.experimentally | 196 |
| abstract_inverted_index.Li‐transport, | 184 |
| abstract_inverted_index.disadvantageous | 149 |
| abstract_inverted_index.transition‐metal | 182 |
| cited_by_percentile_year.max | 100 |
| cited_by_percentile_year.min | 98 |
| corresponding_author_ids | https://openalex.org/A5014983956 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 8 |
| corresponding_institution_ids | https://openalex.org/I148283060, https://openalex.org/I95457486 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/12 |
| sustainable_development_goals[0].score | 0.47999998927116394 |
| sustainable_development_goals[0].display_name | Responsible consumption and production |
| citation_normalized_percentile.value | 0.9839917 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |