التفاصيل البيبلوغرافية
| العنوان: |
Material Design Strategy for Halide Solid Electrolytes Li 3 MX 6 (X = Cl, Br, and I) for All-Solid-State High-Voltage Li-Ion Batteries |
| المؤلفون: |
Kwangnam Kim, Dongsu Park, Hun-Gi Jung, Kyung Yoon Chung, Joon Hyung Shim, Brandon C. Wood, Seungho Yu |
| سنة النشر: |
2021 |
| مصطلحات موضوعية: |
Biophysics, Genetics, Ecology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, lithium halide SEs, Li 3 MX 6 increase, band gap, Br, all-solid-state Li-ion batteries, Li 3 MX 6 result, chloride Li 3 MCl 6, All-Solid-State High-Voltage Li-Ion, material Design Strategy, Li 3 MX 6, lithium halides Li 3 MX 6, lithium ternary halides, Weak Coulomb interactions, phase, Electrolytes Li 3 MX 6, electrochemical stability window, socio, envir |
| الوصف: |
Although several solid electrolyte (SE) candidates have been explored, achieving the necessary combination of performance, stability, and processability has been challenging. Recently, several lithium ternary halides have attracted increasing attention for SEs because of their favorable combination of high ionic conductivity and wide electrochemical window. This study aims to provide a material design strategy for lithium halides Li 3 MX 6 (X = Cl, Br, and I) for high-voltage all-solid-state Li-ion batteries, achieved by the systematic investigation of crystal structures, phase and electrochemical stabilities, electronic and mechanical properties, and ionic conductivities. Calculation results reveal that the electronegativity difference between M and X affects structural properties and stabilities. Weak Coulomb interactions in Li 3 MX 6 result in the preference of the monoclinic phase, and the oxidation potential and chemical stability against the cathode materials of Li 3 MX 6 increase for relatively small X. Chlorides exhibit the highest oxidation potential (∼4.3 V) among Li 3 MX 6 , suggesting that chlorides are appropriate SEs for high-voltage cathodes. The band gap and elastic moduli increase for relatively small X, suggesting the relatively low electronic conductivity and elastic deformability of chlorides. Chlorides with transition metals typically exhibit trigonal phases, a wider electrochemical stability window, a larger band gap, and higher elastic moduli compared to other types of halides. Additionally, chloride Li 3 MCl 6 is expected to have relatively high ionic conductivities with the aliovalent substitution of M 3+ to Zr 4+ and the anion mixing of Cl with Br. The findings of this study will provide fundamental guidelines for the development of lithium halide SEs for high-voltage all-solid-state Li-ion batteries. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://doi.org/10.1021/acs.chemmater.1c00555.s001 |
| DOI: |
10.1021/acs.chemmater.1c00555.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.chemmater.1c00555.s001 |
| Rights: |
undefined |
| رقم الانضمام: |
edsbas.2E82B9D0 |
| قاعدة البيانات: |
BASE |