First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

Yizhou Zhu; Xingfeng He; Yifei Mo

doi:10.1039/c5ta08574h

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

Journal of Materials Chemistry A ◽

10.1039/c5ta08574h ◽

2016 ◽

Vol 4 (9) ◽

pp. 3253-3266 ◽

Cited By ~ 326

Author(s):

Yizhou Zhu ◽

Xingfeng He ◽

Yifei Mo

Keyword(s):

Solid State ◽

Electrochemical Performance ◽

Solid Electrolyte ◽

Chemical Stability ◽

First Principles ◽

Design Strategy ◽

Li Ion Batteries ◽

First Principles Study ◽

Li Ion

This study provides the understanding and design strategy of solid electrolyte–electrode interfaces to improve electrochemical performance of all-solid-state Li-ion batteries.

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Universal Design Strategy for Li Super-Ionic Conductors in All-Solid-State Li-Ion Batteries : A First-Principles Study

ECS Meeting Abstracts ◽

10.1149/ma2017-02/4/426 ◽

2017 ◽

Keyword(s):

Solid State ◽

First Principles ◽

Universal Design ◽

Design Strategy ◽

Li Ion Batteries ◽

Ionic Conductors ◽

First Principles Study ◽

Li Ion

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Interfacial properties and Li-ion dynamics between Li3OCl solid electrolyte and Li metal anode for all solid state Li metal batteries from first principles study

Electrochimica Acta ◽

10.1016/j.electacta.2020.135622 ◽

2020 ◽

Vol 334 ◽

pp. 135622

Author(s):

M.S. Wu ◽

B. Xu ◽

W.W. Luo ◽

B.Z. Sun ◽

C.Y. Ouyang

Keyword(s):

Solid State ◽

Solid Electrolyte ◽

First Principles ◽

Interfacial Properties ◽

Ion Dynamics ◽

Metal Anode ◽

First Principles Study ◽

Li Ion ◽

Li Metal Anode

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Computation-Guided Design of Interface Engineering in All-Solid-State Li-Ion Batteries: A First Principles Study

ECS Meeting Abstracts ◽

10.1149/ma2016-03/2/841 ◽

2016 ◽

Keyword(s):

Solid State ◽

First Principles ◽

Li Ion Batteries ◽

Interface Engineering ◽

First Principles Study ◽

Li Ion

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Material Design Strategy for Halide Solid Electrolytes Li3MX6 (X = Cl, Br, and I) for All-Solid-State High-Voltage Li-Ion Batteries

Chemistry of Materials ◽

10.1021/acs.chemmater.1c00555 ◽

2021 ◽

Author(s):

Kwangnam Kim ◽

Dongsu Park ◽

Hun-Gi Jung ◽

Kyung Yoon Chung ◽

Joon Hyung Shim ◽

...

Keyword(s):

Solid State ◽

High Voltage ◽

Solid Electrolytes ◽

Material Design ◽

Design Strategy ◽

Li Ion Batteries ◽

Li Ion

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Advanced High‐Voltage All‐Solid‐State Li‐Ion Batteries Enabled by a Dual‐Halogen Solid Electrolyte

Advanced Energy Materials ◽

10.1002/aenm.202100836 ◽

2021 ◽

pp. 2100836

Author(s):

Shumin Zhang ◽

Feipeng Zhao ◽

Shuo Wang ◽

Jianwen Liang ◽

Jian Wang ◽

...

Keyword(s):

Solid State ◽

Solid Electrolyte ◽

High Voltage ◽

Li Ion Batteries ◽

Li Ion

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First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries

Chemistry of Materials ◽

10.1021/acs.chemmater.1c00124 ◽

2021 ◽

Author(s):

Randy Jalem ◽

Yoshitaka Tateyama ◽

Kazunori Takada ◽

Masanobu Nakayama

Keyword(s):

Solid State ◽

First Principles ◽

Solid Electrolytes ◽

Dft Study ◽

Li Ion Batteries ◽

Li Ion

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First-Principles Characterization of the Unknown Crystal Structure and Ionic Conductivity of Li7P2S8I as a Solid Electrolyte for High-Voltage Li Ion Batteries

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.6b01050 ◽

2016 ◽

Vol 7 (14) ◽

pp. 2671-2675 ◽

Cited By ~ 21

Author(s):

Joonhee Kang ◽

Byungchan Han

Keyword(s):

Crystal Structure ◽

Ionic Conductivity ◽

Solid Electrolyte ◽

High Voltage ◽

First Principles ◽

Li Ion Batteries ◽

Li Ion

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A First-Principles Study on the Structure and Electronic Structure of Ti-Doped Spinel LiMn2O4 for Li-Ion Batteries

Journal of Electronic Materials ◽

10.1007/s11664-021-09293-w ◽

2021 ◽

Author(s):

Yaoyao Ma ◽

Lu lv ◽

Yuwen Dai ◽

Qinghua Zhou ◽

Jinming Cheng ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Li Ion Batteries ◽

Spinel Limn2o4 ◽

First Principles Study ◽

Li Ion

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First-Principles Characterization of Lithium Cobalt Pyrophosphate as a Cathode Material for Solid-State Li-Ion Batteries

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b09946 ◽

2019 ◽

Vol 123 (49) ◽

pp. 29623-29629

Author(s):

Man-Fai Ng ◽

Michael B. Sullivan

Keyword(s):

Solid State ◽

Cathode Material ◽

First Principles ◽

Li Ion Batteries ◽

Li Ion ◽

Cobalt Pyrophosphate ◽

Lithium Cobalt

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Li intercalation mechanisms in CaTi5O11, a bronze-B derived compound

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05905h ◽

2016 ◽

Vol 18 (47) ◽

pp. 32042-32049 ◽

Cited By ~ 3

Author(s):

Donghee Chang ◽

Anton Van der Ven

Keyword(s):

Electrochemical Properties ◽

Anode Material ◽

First Principles ◽

Li Ion Batteries ◽

First Principles Study ◽

Li Ion

A first-principles study was performed to elucidate the electrochemical properties of CaTi5O11, a recently discovered compound that is a crystallographic variant of TiO2(B) and that shows promise as an anode material for Li-ion batteries.

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