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  4. Rapid Mining of Fast Ion Conductors via Subgraph Isomorphism Matching
 
research article

Rapid Mining of Fast Ion Conductors via Subgraph Isomorphism Matching

Zhang, Wentao
•
Weng, Mouyi  
•
Zhang, Mingzheng
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June 28, 2024
Journal of the American Chemical Society

The rapidly evolving field of inorganic solid-state electrolytes (ISSEs) has been driven in recent years by advances in data-mining techniques, which facilitates the high-throughput computational screening for candidate materials in the databases. The key to the mining process is the selection of critical features that underline the similarity of a material to an existing ISSE. Unfortunately, this selection is generally subjective and frequently under debate. Here we propose a subgraph isomorphism matching method that allows an objective evaluation of the similarity between two compounds according to the topology of the local atomic environment. The matching algorithm has been applied to discover four structure types that are highly analogous to the LiTi2(PO4)(3) NASICON prototype. We demonstrate that the local atomic environments similar to LiTi2(PO4)(3) endow these four structures with favorable Li diffusion tunnels and ionic conductivity on par with those of the prototype. By further taking into account the electronic structure and electrochemical stability window, 13 compounds are identified to be potential ISSEs. Our findings not only offer a promising approach toward rapid mining of fast ion conductors without limitation in the compositional range but also reveal insights into the design of ISSEs according to the topology of their framework structures.

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Type
research article
DOI
10.1021/jacs.4c04202
Web of Science ID

WOS:001259872400001

PubMed ID

38940387

Author(s)
Zhang, Wentao

Peking University

Weng, Mouyi  

École Polytechnique Fédérale de Lausanne

Zhang, Mingzheng

Peking University

Chen, Zhefeng

Peking University

Wang, Bingxu

Peking University

Li, Shunning

Peking University

Pan, Feng

Peking University

Date Issued

2024-06-28

Publisher

AMER CHEMICAL SOC

Published in
Journal of the American Chemical Society
Volume

146

Issue

27

Start page

18535

End page

18543

Subjects

CRYSTAL-STRUCTURES

•

LITHIUM

•

ENERGY

•

ELECTROLYTES

•

CONDUCTIVITY

•

DIFFUSION

•

Science & Technology

•

Physical Sciences

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderFunding(s)Grant NumberGrant URL

National Natural Science Foundation of China (NSFC)

22109003

Soft Science Research Project of Guangdong Province

2017B030301013

Basic and Applied Basic Research Foundation of Guangdong Province

2021B1515130002;2023A1515011391

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Available on Infoscience
January 30, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/245940
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