Chemistry of Materials, volume 27, issue 11, pages 4040-4047
First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets
1
Samsung Advanced Institute of Technology—USA, 255 Main St., Suite 702, Cambridge, Massachusetts 02142, United States
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Publication type: Journal Article
Publication date: 2015-05-15
Journal:
Chemistry of Materials
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 8.6
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Abstract
Lithium garnet with the formula Li7La3Zr2O12 (LLZO) has many properties of an ideal electrolyte in all-solid state lithium batteries. However, internal resistance in batteries utilizing these electrolytes remains high. For widespread adoption, the LLZO’s internal resistance must be lowered by increasing its bulk conductivity, reducing grain boundary resistance, and/or pairing it with an appropriate cathode to minimize interfacial resistance. Cation doping has been shown to be crucial in LLZO to stabilize the higher conductivity cubic structure, yet there is still little understanding about which cations have high solubility in LLZO. In this work, we apply density functional theory (DFT) to calculate the defect energies and site preference of all possible dopants in these materials. Our findings suggest several novel dopants such as Zn2+ and Mg2+ predicted to be stable on the Li- and Zr-sites, respectively. To understand the source of interfacial resistance between the electrolyte and the cathode, we inves...
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Miara L. et al. First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets // Chemistry of Materials. 2015. Vol. 27. No. 11. pp. 4040-4047.
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Miara L., Richards W. D., Wang Y., Ceder G. First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets // Chemistry of Materials. 2015. Vol. 27. No. 11. pp. 4040-4047.
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TY - JOUR
DO - 10.1021/acs.chemmater.5b01023
UR - https://doi.org/10.1021/acs.chemmater.5b01023
TI - First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets
T2 - Chemistry of Materials
AU - Wang, Yan-E
AU - Miara, Lincoln
AU - Richards, William Davidson
AU - Ceder, Gerbrand
PY - 2015
DA - 2015/05/15 00:00:00
PB - American Chemical Society (ACS)
SP - 4040-4047
IS - 11
VL - 27
SN - 0897-4756
SN - 1520-5002
ER -
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@article{2015_Miara,
author = {Yan-E Wang and Lincoln Miara and William Davidson Richards and Gerbrand Ceder},
title = {First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets},
journal = {Chemistry of Materials},
year = {2015},
volume = {27},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/acs.chemmater.5b01023},
number = {11},
pages = {4040--4047},
doi = {10.1021/acs.chemmater.5b01023}
}
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Miara, Lincoln, et al. “First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets.” Chemistry of Materials, vol. 27, no. 11, May. 2015, pp. 4040-4047. https://doi.org/10.1021/acs.chemmater.5b01023.