Structure and ion transport of lithium-rich Li1+Al Ti2−(PO4)3 with 0.3&lt;x&lt;0.5: A combined computational and experimental study

Case, David H.; McSloy, Adam J.; Sharpe, Ryan; Yeandel, Stephen R.; Bartlett, Thomas R.; Cookson, James; Dashjav, Enkhtsetseg; Tietz, Frank; Kumar, C. M. N.; Goddard, Pooja

doi:10.1016/j.ssi.2019.115192

Cited by 28 publications

(32 citation statements)

References 37 publications

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“…Solid state electrolytes have seen immense interest in the development of energy storage/conversion systems in order to eliminate highly flammable liquid electrolytes. A recent study conducted by Case and co-workers, on the transportation properties of Li-ion computationally using classical molecular (CM) dynamic simulation and DFT calculations where it was shown that transportation pathway only involves the M1(6b) and M2(18e) sites [226]. This is in an excellent agreement with the neutron diffraction data, unlike claimed by Dashjav et al [227].…”

Section: Computational Modelling Applications In Electrochemical Enersupporting

confidence: 68%

Current State and Future Prospects for Electrochemical Energy Storage and Conversion Systems

et al. 2020

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Electrochemical energy storage and conversion systems such as electrochemical capacitors, batteries and fuel cells are considered as the most important technologies proposing environmentally friendly and sustainable solutions to address rapidly growing global energy demands and environmental concerns. Their commercial applications individually or in combination of two or more devices are based on their distinguishing properties e.g., energy/power densities, cyclability and efficiencies. In this review article, we have discussed some of the major electrochemical energy storage and conversion systems and encapsulated their technological advancement in recent years. Fundamental working principles and material compositions of various components such as electrodes and electrolytes have also been discussed. Furthermore, future challenges and perspectives for the applications of these technologies are discussed.

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Section: Computational Modelling Applications In Electrochemical Enersupporting

confidence: 68%

Current State and Future Prospects for Electrochemical Energy Storage and Conversion Systems

et al. 2020

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“…They found that the Li + motion occurs through the triangular oxygen planes formed between the Ti/AlO 6 octahedra and PO 4 tetrahedra, and further induces the Ti/AlO 6 stretching distortion. David et al 27 confirmed that the Li + migration pathway only takes place between M1 and M2 sites according to MD method (Figure 3C). Although many researches have been done on the Li + transport pathways in LATP, there are still controversial viewpoints.…”

Section: Crystal Structure and LI + Transport Mechanisms Of Latpmentioning

confidence: 74%

Progress and perspective of Li_1 + _xAl_xTi₂_‐x(PO₄)₃ ceramic electrolyte in lithium batteries

Yang

Chen

et al. 2021

InfoMat

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The replacement of liquid organic electrolytes with solid-state electrolytes (SSEs) is a feasible way to solve the safety issues and improve the energy density of lithium batteries. Developing SSEs materials that can well match with high-voltage cathodes and lithium metal anode is quite significant to develop high-energy-density lithium batteries. Li 1 + x Al x Ti 2 -x (PO 4 ) 3 (LATP) SSE with NASICON structure exhibits high ionic conductivity, low cost and superior air stability, which enable it as one of the most hopeful candidates for all-solidstate batteries (ASSBs). However, the high interfacial impedance between LATP and electrodes, and the severe interfacial side reactions with the lithium metal greatly limit its applications in ASSBs. This review introduces the crystal structure and ion transport mechanisms of LATP and summarizes the key factors affecting the ionic conductivity. The side reaction mechanisms of LATP with Li metal and the promising strategies for optimizing interfacial compatibility are reviewed. We also summarize the applications of LATP including as surface coatings of cathode particles, ion transport network additives and inorganic fillers of composite polymer electrolytes. At last, this review proposes the challenges and the future development directions of LATP in SSBs. K E Y W O R D Scrystal structure, interfaces, ionic conductivity, Li 1 + x Al x Ti 2 -x (PO 4 ) 3 , lithium batteries

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“…In contrast, in LGPS nanocrystals with nanometric grain sizes, there is a switch to isotropic Li-ion conduction with fast transport in all directions. We also find greater local structural disorder and a decrease in Li coordination Li-and Na-ion solid electrolytes 28,30,35,[48][49][50][51][52] . The calculations were performed using the LAMMPS code 53 with long MD runs of 10 ns were completed using a time step of 1 fs and supercells of 100000 ions for both the bulk (single crystal) and nanocrystal systems.…”

Section: To Further Illustrate the Influence Of Ion Coordination On Tmentioning

confidence: 64%

Enhanced Li-Ion Conductivity in Nanosized Li10GeP2S12

Dawson

Islam²

2020

Preprint

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<div>The discovery of the lithium superionic conductor Li10GeP2S12 (LGPS) has led to significant research activity on solid electrolytes for high-performance and safe solid-state batteries. LGPS exhibits a remarkably high room-temperature Li-ion conductivity of 12 mS/cm, comparable to</div><div>that of the liquid electrolytes used in current Li-ion batteries. Here, we predict that nanosizing of LGPS can be used to further enhance its already outstanding Li-ion conductivity. By utilizing state-of-the-art nanoscale molecular dynamics techniques, we are able to simulate the Li-ion conductivities of nanocrystalline LGPS systems with average grain sizes from 10 to 2 nm. Our results reveal that the Li-ion conductivity of LGPS increases with decreasing grain volume. For the smallest nanometric grain size, the Li-ion conductivity at room temperature is three times higher that of the bulk system. These findings reveal that nanosizing LGPS and related solid electrolytes could be an effective approach for enhancing their Li-ion conductivity.</div>

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Structure and ion transport of lithium-rich Li1+Al Ti2−(PO4)3 with 0.3<x<0.5: A combined computational and experimental study

Cited by 28 publications

References 37 publications

Current State and Future Prospects for Electrochemical Energy Storage and Conversion Systems

Current State and Future Prospects for Electrochemical Energy Storage and Conversion Systems

Progress and perspective of Li_1 + _xAl_xTi₂_‐x(PO₄)₃ ceramic electrolyte in lithium batteries

Enhanced Li-Ion Conductivity in Nanosized Li10GeP2S12

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Structure and ion transport of lithium-rich Li1+Al Ti2−(PO4)3 with 0.3<x<0.5: A combined computational and experimental study

Cited by 28 publications

References 37 publications

Current State and Future Prospects for Electrochemical Energy Storage and Conversion Systems

Current State and Future Prospects for Electrochemical Energy Storage and Conversion Systems

Progress and perspective of Li1 + xAlxTi2‐x(PO4)3 ceramic electrolyte in lithium batteries

Enhanced Li-Ion Conductivity in Nanosized Li10GeP2S12

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Product

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Progress and perspective of Li_1 + _xAl_xTi₂_‐x(PO₄)₃ ceramic electrolyte in lithium batteries