Correlation of Structure and Fast Ion Conductivity in the Solid Solution Series Li1+2xZn1–xPS4

Kaup, Kavish; Lalère, Fabien; Huq, Ashfia; Shyamsunder, Abhinandan; Adermann, Torben; Hartmann, Pascal; Nazar, Linda F.

doi:10.1021/acs.chemmater.7b05108

Cited by 43 publications

(49 citation statements)

References 29 publications

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“…Zn and occupy 2d sites that are charge compensated due to the replacement of Zn 2+ in the 2a sites by Li + . Kaup et al[71] also synthesized a well-crystallized LZPS with a high x value of 0.35 and reported that the resulting Li 1.7 Zn 0.65 PS 4 can exhibit high conductivities of > 10 −4 S cm −1 , which the researchers attributed to the Li occupation over 2d interstitial sites and decreased Li-ion migration barriers[72]. Despite these performances, however, the conductivities of these experimental Li 1+2x Zn 1−x PS 4 samples were all lower than those obtained through theoretical calculations, which may be due to the amorphous content and highly metastable defect composition.…”

mentioning

confidence: 99%

Solid-State Electrolytes for Lithium-Ion Batteries: Fundamentals, Challenges and Perspectives

Zhao

He³

et al. 2019

Electrochem. Energ. Rev.

265

206

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With the rapid popularization and development of lithium-ion batteries, associated safety issues caused by the use of flammable organic electrolytes have drawn increasing attention. To address this, solid-state electrolytes have become the focus of research for both scientific and industrial communities due to high safety and energy density. Despite these promising prospects, however, solid-state electrolytes face several formidable obstacles that hinder commercialization, including insufficient lithium-ion conduction and surge transfer impedance at the interface between solid-state electrolytes and electrodes. Based on this, this review will provide an introduction into typical lithium-ion conductors involving inorganic, organic and inorganic-organic hybrid electrolytes as well as the mechanisms of lithium-ion conduction and corresponding factors affecting performance. Furthermore, this review will comprehensively discuss emerging and advanced characterization techniques and propose underlying strategies to enhance ionic conduction along with future development trends.

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mentioning

confidence: 99%

Solid-State Electrolytes for Lithium-Ion Batteries: Fundamentals, Challenges and Perspectives

Zhao

He³

et al. 2019

Electrochem. Energ. Rev.

265

206

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“…Ceramic nanoparticles are conveniently adapted to the composite polymer electrolyte, while these nanoparticle fillers can largely compromise the high bulk conductivity of ceramics due to their random orientations. 59,60 As indicated in the previous section, ion-conducting pathways within conductive ceramic-polymer composite electrolytes mainly exist in the ceramic particles and ceramic-polymer interfaces. Therefore, rationally designing the structure of ceramic and interfacial contact is beneficial for improving ionic conductivity.…”

Section: Composite Electrolytementioning

confidence: 92%

Recent Advances in Energy Chemistry between Solid-State Electrolyte and Safe Lithium-Metal Anodes

Cheng

Zhao

Yao

et al. 2019

Chem

638

294

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Because of the high capacity of lithium (Li) metal and the intrinsic safety of solidstate electrolyte, solid-state Li-metal batteries are regarded as a promising candidate for next-generation energy storage. However, uncontrollable dendrite growth and large interfacial resistance severely hamper the practical applications. This review summarizes the issues generated by the marriage of Li-metal anodes and solid-state electrolytes. First, the current challenges are underscored. Specific attention is paid to the large interfacial resistance, uncontrolled dendrite growth, and low operation current or capacity. The second section is dedicated primarily to understanding the ionic channels in the composite electrolyte and the space charge layers in the interfacial region. Based on these dilemmas and working principles, emerging strategies to render solid-state Li-metal batteries are summarized. Finally, the general conclusion and perspective on the current limitations and recommended research of solid-state Li-metal batteries are presented.

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“…36 These materials were synthesized by multiple experimental groups and were confirmed to be fast Li-ion conductors with RT ionic conductivities on the order of 10 À4 -10 À3 S cm À1 for x = 0.5-0.8. 79,80 The quantitative discrepancy between the ionic conductivities obtained from computation and those found in experiments was attributed to the poor crystallinity of the synthesized Li 1+2x Zn 1Àx PS 4 samples and the impurity phases, such as amorphous Li 3 PS 4 and Li 4 P 2 S 6 , formed during synthesis. 79,80 Since the bcc anion framework is rare among Li-containing sulfides and oxides, a design principle based on the concerted migration mechanism was proposed to decrease activation energy in materials with non-bcc anion framework.…”

Section: Design Principles For Fast Ion Conductorsmentioning

confidence: 93%

“…79,80 The quantitative discrepancy between the ionic conductivities obtained from computation and those found in experiments was attributed to the poor crystallinity of the synthesized Li 1+2x Zn 1Àx PS 4 samples and the impurity phases, such as amorphous Li 3 PS 4 and Li 4 P 2 S 6 , formed during synthesis. 79,80 Since the bcc anion framework is rare among Li-containing sulfides and oxides, a design principle based on the concerted migration mechanism was proposed to decrease activation energy in materials with non-bcc anion framework. As proposed by Mo and co-workers, inserting extra Li ions into high-energy sites through aliovalent doping may activate concerted migration in the material and hence reduce the overall migration barrier.…”

Section: Design Principles For Fast Ion Conductorsmentioning

confidence: 93%

“…The experiments by Kato et al reported slightly slower diffusion in Li 10 SiP 2 S 12 than in Li 10 GeP 2 S 12 85. It should be noted that quantitative comparison may be difficult given the high level of statistical uncertainty from AIMD simulation results39 and potential variance from experiments (Section 2.1) 79,80. Krauskopf et al recently proposed a complex interplay between lattice softness, local atomic bonding, and…”

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confidence: 99%

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Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries

Nolan

Zhu

et al. 2018

Joule

286

230

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The all-solid-state lithium-ion battery is a promising next-generation battery technology. However, the realization of all-solid-state batteries is impeded by limited understanding of solid electrolyte materials and solid electrolyte-electrode interfaces. In this review, we present an overview of recently developed computation techniques and their applications in understanding and advancing materials and interfaces in all-solid-state batteries. We review the role of ab initio molecular dynamics simulations in studying fast ion conductors and discuss the capabilities of thermodynamic calculations powered by materials databases for identifying the chemical and electrochemical stability of solid electrolyte materials and solid electrolyte-electrode interfaces. We highlight the computational studies in the design and discovery of new solid electrolyte materials and outline design guidelines for solid electrolytes and their interfaces. We conclude with discussion of future directions in computation techniques, materials development, and interface engineering for all-solid-state lithium-ion batteries.

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Correlation of Structure and Fast Ion Conductivity in the Solid Solution Series Li_1+2xZn_1–xPS₄

Cited by 43 publications

References 29 publications

Solid-State Electrolytes for Lithium-Ion Batteries: Fundamentals, Challenges and Perspectives

Solid-State Electrolytes for Lithium-Ion Batteries: Fundamentals, Challenges and Perspectives

Recent Advances in Energy Chemistry between Solid-State Electrolyte and Safe Lithium-Metal Anodes

Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries

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