Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

Musheng Wu; Bo Xu; Xueling Lei; Kelvin Huang; Chuying Ouyang

doi:10.1039/c7ta08780b

Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

Journal of Materials Chemistry A ◽

10.1039/c7ta08780b ◽

2018 ◽

Vol 6 (3) ◽

pp. 1150-1160 ◽

Cited By ~ 19

Author(s):

Musheng Wu ◽

Bo Xu ◽

Xueling Lei ◽

Kelvin Huang ◽

Chuying Ouyang

Keyword(s):

Solid State ◽

Systematic Study ◽

First Principles ◽

First Principles Calculations ◽

Transport Mechanisms ◽

Bulk Properties ◽

Ion Conductor ◽

Fast Ion Conductor ◽

Li Ion ◽

Fast Ion

Systematic study on bulk properties, defect chemistry and Li-ion transport mechanisms of a Li3OCl fast-ion conductor.

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Organic fast ion-conductor with ordered Li-ion conductive nano-pathways and high ionic conductivity for electrochemical energy storage

Journal of Energy Chemistry ◽

10.1016/j.jechem.2021.09.011 ◽

2021 ◽

Author(s):

Yibin Yang ◽

He Zhou ◽

Jiaying Xie ◽

Lixia Bao ◽

Tianshi Li ◽

...

Keyword(s):

Energy Storage ◽

Ionic Conductivity ◽

High Ionic Conductivity ◽

Electrochemical Energy Storage ◽

Ion Conductor ◽

Fast Ion Conductor ◽

Li Ion ◽

Fast Ion ◽

Electrochemical Energy

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Anomalies in Li+ ion dynamics observed by impedance spectroscopy and 7Li NMR in the perovskite fast ion conductor (Li3xLa2/3-x□1/3-2x)TiO3

Solid State Ionics ◽

10.1016/s0167-2738(02)00720-8 ◽

2003 ◽

Vol 158 (1-2) ◽

pp. 119-132 ◽

Cited By ~ 48

Author(s):

O Bohnke

Keyword(s):

Impedance Spectroscopy ◽

Ion Dynamics ◽

Ion Conductor ◽

7Li Nmr ◽

Fast Ion Conductor ◽

Li Ion ◽

Fast Ion

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Insights into Bulk Properties and Transport Mechanisms in New Ternary Halide Solid Electrolytes: First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c07347 ◽

2021 ◽

Author(s):

Jiahao Qiu ◽

Musheng Wu ◽

Wenwei Luo ◽

Bo Xu ◽

Gang Liu ◽

...

Keyword(s):

First Principles ◽

Solid Electrolytes ◽

First Principles Calculations ◽

Transport Mechanisms ◽

Bulk Properties

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Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp5002463 ◽

2014 ◽

Vol 118 (13) ◽

pp. 6668-6679 ◽

Cited By ~ 87

Author(s):

Katharina Meier ◽

Teodoro Laino ◽

Alessandro Curioni

Keyword(s):

Solid State ◽

First Principles ◽

First Principles Calculations ◽

Ion Conduction ◽

Li Ion ◽

Solid State Electrolytes

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Nuclear magnetic resonance investigation of Li+-ion dynamics in the perovskite fast-ion conductor Li3xLa2/3-x$\square$ 1/3-2xTiO3

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/14/3/321 ◽

2001 ◽

Vol 14 (3) ◽

pp. 523-539 ◽

Cited By ~ 28

Author(s):

J Emery ◽

O Bohnké ◽

J L Fourquet ◽

J Y Buzaré ◽

P Florian ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ion Dynamics ◽

Ion Conductor ◽

Resonance Investigation ◽

Fast Ion Conductor ◽

Nuclear Magnetic Resonance Investigation ◽

Li Ion ◽

Magnetic Resonance Investigation ◽

Fast Ion

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(Invited) Critical Roles of Interface Engineering in All-Solid-State Li-Ion Batteries: Insights from First Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2016-01/4/406 ◽

2016 ◽

Keyword(s):

Solid State ◽

First Principles ◽

First Principles Calculations ◽

Li Ion Batteries ◽

Interface Engineering ◽

Li Ion

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Surface modification of Li(Li0.17Ni0.2Co0.05Mn0.58)O2 with LiAlSiO4 fast ion conductor as cathode material for Li-ion batteries

Electrochimica Acta ◽

10.1016/j.electacta.2015.07.085 ◽

2015 ◽

Vol 176 ◽

pp. 1464-1475 ◽

Cited By ~ 31

Author(s):

Y.Y. Sun ◽

F. Li ◽

Q.Q. Qiao ◽

J.S. Cao ◽

Y.L. Wang ◽

...

Keyword(s):

Surface Modification ◽

Cathode Material ◽

Li Ion Batteries ◽

Ion Conductor ◽

Fast Ion Conductor ◽

Li Ion ◽

Fast Ion

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Roles of fast‐ion conductor LiTaO3 modifying Ni‐rich cathode material for Li‐ion batteries

ChemSusChem ◽

10.1002/cssc.202100156 ◽

2021 ◽

Author(s):

Yuefeng Su ◽

Gang Chen ◽

Lai Chen ◽

Qi Shi ◽

Zhao Lv ◽

...

Keyword(s):

Cathode Material ◽

Li Ion Batteries ◽

Ion Conductor ◽

Fast Ion Conductor ◽

Li Ion ◽

Fast 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 calculation of the configurational energy density of states for a solid-state ion conductor with a variant of the Wang and Landau algorithm

Physical Review E ◽

10.1103/physreve.102.063304 ◽

2020 ◽

Vol 102 (6) ◽

Author(s):

Jason D. Howard

Keyword(s):

Solid State ◽

Energy Density ◽

Density Of States ◽

First Principles ◽

First Principles Calculation ◽

Configurational Energy ◽

Ion Conductor

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