First Principle Material Genome Approach for All Solid‐State Batteries

Due to ever‐increasing concern about safety issues in using alkali metal ionic batteries, all solid‐state batteries (ASSBs) have attracted tremendous attention. The foundation to enable high‐performance ASSBs lies in delivering ultra‐fast ionic conductors that are compatible with both alkali anodes...

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Published inEnergy & environmental materials (Hoboken, N.J.) Vol. 2; no. 4; pp. 234 - 250
Main Authors Xu, Hongjie, Yu, Yuran, Wang, Zhuo, Shao, Guosheng
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc 01.12.2019
Subjects
Alkali metals
all solid‐state batteries (ASSBs)
Batteries
Cathodes
Chemical reactions
Competitive materials
Conductors
Density functional theory
Electrochemistry
electrolytes
First principles
Genomes
Interface reactions
Interface stability
material genome method
Structural integrity
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Abstract Due to ever‐increasing concern about safety issues in using alkali metal ionic batteries, all solid‐state batteries (ASSBs) have attracted tremendous attention. The foundation to enable high‐performance ASSBs lies in delivering ultra‐fast ionic conductors that are compatible with both alkali anodes and high‐voltage cathodes. Such a challenging task cannot be fulfilled, without solid understanding covering materials stability and properties, interfacial reactions, structural integrity, and electrochemical windows. Here in this work, we will review recent advances on fundamental modeling in the framework of material genome initiative based on the density functional theory (DFT), focusing on solid alkali batteries. Efforts are made in offering a dependable road chart to formulate competitive materials and construct “better” batteries. A summary of methods as an integrated material genome approach. The tasks for theoretical simulation/modeling are classified into two categories for the predictions of (A) thermodynamic and dynamic stability and (B) performance of SSE or ASSB.
AbstractList Due to ever‐increasing concern about safety issues in using alkali metal ionic batteries, all solid‐state batteries (ASSBs) have attracted tremendous attention. The foundation to enable high‐performance ASSBs lies in delivering ultra‐fast ionic conductors that are compatible with both alkali anodes and high‐voltage cathodes. Such a challenging task cannot be fulfilled, without solid understanding covering materials stability and properties, interfacial reactions, structural integrity, and electrochemical windows. Here in this work, we will review recent advances on fundamental modeling in the framework of material genome initiative based on the density functional theory (DFT), focusing on solid alkali batteries. Efforts are made in offering a dependable road chart to formulate competitive materials and construct “better” batteries. A summary of methods as an integrated material genome approach. The tasks for theoretical simulation/modeling are classified into two categories for the predictions of (A) thermodynamic and dynamic stability and (B) performance of SSE or ASSB.
Due to ever‐increasing concern about safety issues in using alkali metal ionic batteries, all solid‐state batteries (ASSBs) have attracted tremendous attention. The foundation to enable high‐performance ASSBs lies in delivering ultra‐fast ionic conductors that are compatible with both alkali anodes and high‐voltage cathodes. Such a challenging task cannot be fulfilled, without solid understanding covering materials stability and properties, interfacial reactions, structural integrity, and electrochemical windows. Here in this work, we will review recent advances on fundamental modeling in the framework of material genome initiative based on the density functional theory (DFT), focusing on solid alkali batteries. Efforts are made in offering a dependable road chart to formulate competitive materials and construct “better” batteries.
Author Xu, Hongjie
Shao, Guosheng
Yu, Yuran
Wang, Zhuo
Author_xml – sequence: 1
  givenname: Hongjie
  surname: Xu
  fullname: Xu, Hongjie
  organization: Zhengzhou Materials Genome Institute
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  givenname: Yuran
  surname: Yu
  fullname: Yu, Yuran
  organization: Zhengzhou Materials Genome Institute
– sequence: 3
  givenname: Zhuo
  orcidid: 0000-0003-4436-9689
  surname: Wang
  fullname: Wang, Zhuo
  email: wangzh@zzu.edu.cn
  organization: Zhengzhou Materials Genome Institute
– sequence: 4
  givenname: Guosheng
  surname: Shao
  fullname: Shao, Guosheng
  email: gsshao@zzu.edu.cn
  organization: Zhengzhou Materials Genome Institute
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e_1_2_8_23_1
e_1_2_8_65_1
e_1_2_8_139_1
e_1_2_8_84_1
e_1_2_8_112_1
e_1_2_8_61_1
e_1_2_8_135_1
e_1_2_8_39_1
e_1_2_8_35_1
e_1_2_8_16_1
e_1_2_8_58_1
Lee S.‐M. (e_1_2_8_137_1) 2015; 16
e_1_2_8_96_1
e_1_2_8_100_1
e_1_2_8_142_1
e_1_2_8_31_1
e_1_2_8_77_1
e_1_2_8_127_1
e_1_2_8_12_1
e_1_2_8_54_1
e_1_2_8_108_1
e_1_2_8_73_1
e_1_2_8_123_1
e_1_2_8_50_1
e_1_2_8_104_1
e_1_2_8_146_1
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Snippet Due to ever‐increasing concern about safety issues in using alkali metal ionic batteries, all solid‐state batteries (ASSBs) have attracted tremendous...
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SubjectTerms Alkali metals
all solid‐state batteries (ASSBs)
Batteries
Cathodes
Chemical reactions
Competitive materials
Conductors
Density functional theory
Electrochemistry
electrolytes
First principles
Genomes
Interface reactions
Interface stability
material genome method
Structural integrity
Title First Principle Material Genome Approach for All Solid‐State Batteries
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