Cargando…
Electrolyte Coatings for High Adhesion Interfaces in Solid-State Batteries from First Principles
[Image: see text] We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs consisting of combinations of two materials, elimi...
Autores principales: | , , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10520915/ https://www.ncbi.nlm.nih.gov/pubmed/37682811 http://dx.doi.org/10.1021/acsami.3c04452 |
_version_ | 1785110026854072320 |
---|---|
author | Ransom, Brandi Ramdas, Akash Lomeli, Eder Fidawi, Jad Sendek, Austin Devereaux, Tom Reed, Evan J. Schindler, Peter |
author_facet | Ransom, Brandi Ramdas, Akash Lomeli, Eder Fidawi, Jad Sendek, Austin Devereaux, Tom Reed, Evan J. Schindler, Peter |
author_sort | Ransom, Brandi |
collection | PubMed |
description | [Image: see text] We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs consisting of combinations of two materials, eliminating the need to calculate all configurations of a prohibitively vast space of possible interface configurations. Cleavage energy calculations are used as an upper bound for electrolyte and coating energies and implemented in an adapted contact angle equation to derive the adhesion parameter. In addition to good adhesion, we impose further constraints in electrochemical stability window, abundance, bulk reactivity, and stability to screen for coating materials for next-generation solid-state batteries. Good adhesion is critical in combating delamination and resistance to lithium diffusivity in solid-state batteries. Here, we identify several promising coating candidates for the Li(7)La(3)Zr(2)O(12) and sulfide electrolyte systems including the previously investigated electrode coating materials LiAlSiO(4) and Li(5)AlO(8), making them especially attractive for experimental optimization and commercialization. |
format | Online Article Text |
id | pubmed-10520915 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-105209152023-09-27 Electrolyte Coatings for High Adhesion Interfaces in Solid-State Batteries from First Principles Ransom, Brandi Ramdas, Akash Lomeli, Eder Fidawi, Jad Sendek, Austin Devereaux, Tom Reed, Evan J. Schindler, Peter ACS Appl Mater Interfaces [Image: see text] We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs consisting of combinations of two materials, eliminating the need to calculate all configurations of a prohibitively vast space of possible interface configurations. Cleavage energy calculations are used as an upper bound for electrolyte and coating energies and implemented in an adapted contact angle equation to derive the adhesion parameter. In addition to good adhesion, we impose further constraints in electrochemical stability window, abundance, bulk reactivity, and stability to screen for coating materials for next-generation solid-state batteries. Good adhesion is critical in combating delamination and resistance to lithium diffusivity in solid-state batteries. Here, we identify several promising coating candidates for the Li(7)La(3)Zr(2)O(12) and sulfide electrolyte systems including the previously investigated electrode coating materials LiAlSiO(4) and Li(5)AlO(8), making them especially attractive for experimental optimization and commercialization. American Chemical Society 2023-09-08 /pmc/articles/PMC10520915/ /pubmed/37682811 http://dx.doi.org/10.1021/acsami.3c04452 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Ransom, Brandi Ramdas, Akash Lomeli, Eder Fidawi, Jad Sendek, Austin Devereaux, Tom Reed, Evan J. Schindler, Peter Electrolyte Coatings for High Adhesion Interfaces in Solid-State Batteries from First Principles |
title | Electrolyte
Coatings for High Adhesion Interfaces
in Solid-State Batteries from First Principles |
title_full | Electrolyte
Coatings for High Adhesion Interfaces
in Solid-State Batteries from First Principles |
title_fullStr | Electrolyte
Coatings for High Adhesion Interfaces
in Solid-State Batteries from First Principles |
title_full_unstemmed | Electrolyte
Coatings for High Adhesion Interfaces
in Solid-State Batteries from First Principles |
title_short | Electrolyte
Coatings for High Adhesion Interfaces
in Solid-State Batteries from First Principles |
title_sort | electrolyte
coatings for high adhesion interfaces
in solid-state batteries from first principles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10520915/ https://www.ncbi.nlm.nih.gov/pubmed/37682811 http://dx.doi.org/10.1021/acsami.3c04452 |
work_keys_str_mv | AT ransombrandi electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples AT ramdasakash electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples AT lomelieder electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples AT fidawijad electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples AT sendekaustin electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples AT devereauxtom electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples AT reedevanj electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples AT schindlerpeter electrolytecoatingsforhighadhesioninterfacesinsolidstatebatteriesfromfirstprinciples |