Analysis of Solid-State Electrolytes for Li-Ion Batteries Using a Multiscale Molecular Dynamics Approach

2019 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Solid State Electrolytes

scholarly journals Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries

Micromachines ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 1012
Author(s):  
Takuya Mabuchi ◽  
Koki Nakajima ◽  
Takashi Tokumasu
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ion Transport ◽  
Polyethylene Oxide ◽  
Polymer Electrolytes ◽  
Li Ion Batteries ◽  
Transport Mechanisms ◽  
Li Ion ◽  
Dynamics Simulations ◽  
The Relationship

Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to investigate the relationship between Li-ion transport and polymer morphology. Polyethylene oxide (PEO) and poly(diethylene oxide-alt-oxymethylene), P(2EO-MO), were used as the electrolyte materials, and the effects of salt concentrations and polymer types on the ion transport properties were explored. The size and number of LiTFSI clusters were found to increase with increasing salt concentrations, leading to a decrease in ion diffusivity at high salt concentrations. The Li-ion transport mechanisms were further analyzed by calculating the inter/intra-hopping rate and distance at various ion concentrations in PEO and P(2EO-MO) polymers. While the balance between the rate and distance of inter-hopping was comparable for both PEO and P(2EO-MO), the intra-hopping rate and distance were found to be higher in PEO than in P(2EO-MO), leading to a higher diffusivity in PEO. The results of this study provide insights into the correlation between the nanoscopic structures of ion solvation and the dynamics of Li-ion transport in polymer electrolytes.

scholarly journals A two-mechanism and multiscale compatible approach for solid state electrolytes of (Li-ion) batteries

2022 ◽  
Vol 48 ◽  
pp. 103842
Author(s):  
L. Cabras ◽  
D. Danilov ◽  
W. Subber ◽  
V. Oancea ◽  
A. Salvadori
Keyword(s):  
Solid State ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Solid State Electrolytes

scholarly journals Enhanced Densification and Conduction Properties of Li5+xLa3Nb2-xZrxO12 Garnet Solid-State Electrolytes Through Zn Doping on the Nb/Zr Site

2020 ◽  
Author(s):  
Bo Dong ◽  
Linhao Li ◽  
Xiao Tao ◽  
Mark P. Stockham ◽  
Chuan Li ◽  
...  
Keyword(s):  
Solid State ◽  
Li Ion Batteries ◽  
Solid State Electrolyte ◽  
Zn Doping ◽  
Solid State Battery ◽  
Electrolyte Membranes ◽  
Li Ion ◽  
Solid State Electrolytes ◽  
Li Content ◽  
Conduction Properties

<p>While garnet Li ion conductors are attracting considerable interest as potential solid state electrolytes for Li ion batteries, a key challenge is to improve the conductivity, which is associated with the Li content in the structure, and to overcome the challenges of sintering dense electrolyte membranes. In this work we show that Zn doping on the 16a octahedral Nb site leads to substantially improved sintering in both Li<sub>5</sub>La<sub>3</sub>Nb<sub>2</sub>O<sub>12</sub> and Li<sub>6</sub>La<sub>3</sub>ZrNbO<sub>12</sub>. As a result of the enhanced sintering, and the associated increase in Li content, the conductivities in both garnet systems were significantly enhanced on Zn doping, up to 2.1 x 10<sup>-4</sup> Scm<sup>-1</sup> at 25 <sup>o</sup>C for Li<sub>6.6</sub>La<sub>3</sub>ZrNb<sub>0.8</sub>Zn<sub>0.2</sub>O<sub>12</sub>. This doping strategy therefore represents a promising approach to improve the relative density and, hence, ionic conductivity of garnet solid state electrolyte materials for possible solid-state battery applications. </p>

Sur-/interfacial regulation in all-solid-state rechargeable Li-ion batteries based on inorganic solid-state electrolytes: advances and perspectives

2019 ◽  
Vol 6 (5) ◽  
pp. 871-910 ◽  
Author(s):  
Longwei Liang ◽  
Xuan Sun ◽  
Jinyang Zhang ◽  
Jinfeng Sun ◽  
Linrui Hou ◽  
...  
Keyword(s):  
Solid State ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Solid State Electrolytes

Advances in sur-/interfacial regulation in all-solid-state rechargeable Li-ion batteries based on inorganic solid-state electrolytes are reviewed and promising perspectives are proposed.

scholarly journals Enhanced Densification and Conduction Properties of Li5+xLa3Nb2-xZrxO12 Garnet Solid-State Electrolytes Through Zn Doping on the Nb/Zr Site

2020 ◽  
Author(s):  
Bo Dong ◽  
Linhao Li ◽  
Xiao Tao ◽  
Mark P. Stockham ◽  
Chuan Li ◽  
...  
Keyword(s):  
Solid State ◽  
Li Ion Batteries ◽  
Solid State Electrolyte ◽  
Zn Doping ◽  
Solid State Battery ◽  
Electrolyte Membranes ◽  
Li Ion ◽  
Solid State Electrolytes ◽  
Li Content ◽  
Conduction Properties

<p>While garnet Li ion conductors are attracting considerable interest as potential solid state electrolytes for Li ion batteries, a key challenge is to improve the conductivity, which is associated with the Li content in the structure, and to overcome the challenges of sintering dense electrolyte membranes. In this work we show that Zn doping on the 16a octahedral Nb site leads to substantially improved sintering in both Li<sub>5</sub>La<sub>3</sub>Nb<sub>2</sub>O<sub>12</sub> and Li<sub>6</sub>La<sub>3</sub>ZrNbO<sub>12</sub>. As a result of the enhanced sintering, and the associated increase in Li content, the conductivities in both garnet systems were significantly enhanced on Zn doping, up to 2.1 x 10<sup>-4</sup> Scm<sup>-1</sup> at 25 <sup>o</sup>C for Li<sub>6.6</sub>La<sub>3</sub>ZrNb<sub>0.8</sub>Zn<sub>0.2</sub>O<sub>12</sub>. This doping strategy therefore represents a promising approach to improve the relative density and, hence, ionic conductivity of garnet solid state electrolyte materials for possible solid-state battery applications. </p>

scholarly journals Tri-Doping of Sol–Gel Synthesized Garnet-Type Oxide Solid-State Electrolyte

Micromachines ◽  
2021 ◽  
Vol 12 (2) ◽  
pp. 134
Author(s):  
Minji Kim ◽  
Gwanhyeon Kim ◽  
Heechul Lee
Keyword(s):  
Solid State ◽  
Sol Gel ◽  
Secondary Phase ◽  
Grain Structure ◽  
Cubic Phase ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Solid State Electrolytes ◽  
Improved Performance ◽  
Cation Sites

The rapidly growing Li-ion battery market has generated considerable demand for Li-ion batteries with improved performance and stability. All-solid-state Li-ion batteries offer promising safety and manufacturing enhancements. Herein, we examine the effect of substitutional doping at three cation sites in garnet-type Li7La3Zr2O12 (LLZO) oxide ceramics produced by a sol–gel synthesis technique with the aim of enhancing the properties of solid-state electrolytes for use in all-solid-state Li-ion batteries. Building on the results of mono-doping experiments with different doping elements and sites—Al, Ga, and Ge at the Li+ site; Rb at the La3+ site; and Ta and Nb at the Zr4+ site—we designed co-doped (Ga, Al, or Rb with Nb) and tri-doped (Ga or Al with Rb and Nb) samples by compositional optimization, and achieved a LLZO ceramic with a pure cubic phase, almost no secondary phase, uniform grain structure, and excellent Li-ion conductivity. The findings extend the current literature on the doping of LLZO ceramics and highlight the potential of the sol–gel method for the production of solid-state electrolytes.

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