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Exploring Mechanisms to Design Inorg...

Jun, KyuJung,

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Exploring Mechanisms to Design Inorganic Lithium Superionic Conductors /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Exploring Mechanisms to Design Inorganic Lithium Superionic Conductors // KyuJung Jun.
Author:	Jun, KyuJung,
Description:	1 electronic resource (233 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-03, Section: B.
Contained By:	Dissertations Abstracts International86-03B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31243740
ISBN:	9798384452751

Exploring Mechanisms to Design Inorganic Lithium Superionic Conductors /
Jun, KyuJung,

Exploring Mechanisms to Design Inorganic Lithium Superionic Conductors /KyuJung Jun. - 1 electronic resource (233 pages)

Source: Dissertations Abstracts International, Volume: 86-03, Section: B.

Energy storage technology is one of the most important technological pillars for achieving reduced carbon emissions to decelerate global warming, together with clean energy generation technologies such as solar energy. The development of a low-cost, safe, and high-energy-density energy storage technology is essential for accelerating the electrification of transportation, as well as the widespread adoption of grid energy storage systems.The search for advanced energy storage technologies has increasingly focused on all-solid-state batteries (ASSBs) due to their potential for improved safety and higher energy density. Inorganic lithium superionic conductors are crucial to this emerging technology, offering fast ion transport that rival those of liquid-based systems. However, the challenge lies in finding materials that not only provide superionic conductivity but also meet all practical requirements, underscoring the need for the discovery of novel conductors. The development and identification of new functional materials could significantly transform energy storage technology, particularly as the limitations of current leading technologies are often tied to basic material properties.Understanding the structure-property relationship is at the core of the field of materials science. By understanding how the bulk crystal structure, various defects and microstructures, or local structures within disordered or amorphous systems affect ionic conductivity, the rational design of inorganic lithium superionic conductors can be achieved. In particular, because fast ion transport through the bulk is often a necessary condition in energy storage devices that require a high current of lithium ions, it is essential to understand the structural and chemical features that lead to high bulk ionic conductivities of crystalline materials.This thesis comprehensively investigates the diverse structural and chemical factors that improve ionic conductivity, and the atomistic mechanism by which each factor affects them. Chapter 1 introduces the computational and experimental background for understanding lithium-ion diffusion in inorganic materials as well as some of the chemical factors that can be used to optimize a fast conductor that already has desirable structural features. What often plays a decisive role is the structural feature; the structural features of inorganic crystals dictate whether it can be optimized to a superionic conductor or not. In this dissertation, we decompose the crystal into the framework (i.e., non-lithium cation sites) and lithium-ion diffusion network (i.e., lithium-ion sites), with the former discussed in Chapter 2 and the latter discussed in Chapter 3. In Chapter 4, we investigate structures in which the framework is rotationally mobile and analyze whether the rotational motion of anion groups leads to faster lithium-ion diffusion, also known as the paddlewheel effect. Chapter 5 investigates a remarkable class of ultrafast lithium-ion conductors with van der Waals-bonded frameworks. This chapter demonstrates how the mechanisms of ion transport discussed in Chapters 2, 3, and 4 result in the highest ionic conductivity predicted from computational studies so far. Finally, in Chapter 6, I provide an overview of how the diverse structural and chemical mechanisms of fast lithium-ion diffusion have led to the development of various classes of state-of-the-art superionic conductors by 2024. Here, I attempt to put together a global conceptual framework of various mechanisms that may be used for superionic conductors. Finally, I end with my perspective on future research avenues that may accelerate the discovery and optimization of fast lithium-ion conductors for the accelerated deployment of safer next-generation energy storage technologies.

English

ISBN: 9798384452751Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Diffusion

Exploring Mechanisms to Design Inorganic Lithium Superionic Conductors /
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520 $a Energy storage technology is one of the most important technological pillars for achieving reduced carbon emissions to decelerate global warming, together with clean energy generation technologies such as solar energy. The development of a low-cost, safe, and high-energy-density energy storage technology is essential for accelerating the electrification of transportation, as well as the widespread adoption of grid energy storage systems.The search for advanced energy storage technologies has increasingly focused on all-solid-state batteries (ASSBs) due to their potential for improved safety and higher energy density. Inorganic lithium superionic conductors are crucial to this emerging technology, offering fast ion transport that rival those of liquid-based systems. However, the challenge lies in finding materials that not only provide superionic conductivity but also meet all practical requirements, underscoring the need for the discovery of novel conductors. The development and identification of new functional materials could significantly transform energy storage technology, particularly as the limitations of current leading technologies are often tied to basic material properties.Understanding the structure-property relationship is at the core of the field of materials science. By understanding how the bulk crystal structure, various defects and microstructures, or local structures within disordered or amorphous systems affect ionic conductivity, the rational design of inorganic lithium superionic conductors can be achieved. In particular, because fast ion transport through the bulk is often a necessary condition in energy storage devices that require a high current of lithium ions, it is essential to understand the structural and chemical features that lead to high bulk ionic conductivities of crystalline materials.This thesis comprehensively investigates the diverse structural and chemical factors that improve ionic conductivity, and the atomistic mechanism by which each factor affects them. Chapter 1 introduces the computational and experimental background for understanding lithium-ion diffusion in inorganic materials as well as some of the chemical factors that can be used to optimize a fast conductor that already has desirable structural features. What often plays a decisive role is the structural feature; the structural features of inorganic crystals dictate whether it can be optimized to a superionic conductor or not. In this dissertation, we decompose the crystal into the framework (i.e., non-lithium cation sites) and lithium-ion diffusion network (i.e., lithium-ion sites), with the former discussed in Chapter 2 and the latter discussed in Chapter 3. In Chapter 4, we investigate structures in which the framework is rotationally mobile and analyze whether the rotational motion of anion groups leads to faster lithium-ion diffusion, also known as the paddlewheel effect. Chapter 5 investigates a remarkable class of ultrafast lithium-ion conductors with van der Waals-bonded frameworks. This chapter demonstrates how the mechanisms of ion transport discussed in Chapters 2, 3, and 4 result in the highest ionic conductivity predicted from computational studies so far. Finally, in Chapter 6, I provide an overview of how the diverse structural and chemical mechanisms of fast lithium-ion diffusion have led to the development of various classes of state-of-the-art superionic conductors by 2024. Here, I attempt to put together a global conceptual framework of various mechanisms that may be used for superionic conductors. Finally, I end with my perspective on future research avenues that may accelerate the discovery and optimization of fast lithium-ion conductors for the accelerated deployment of safer next-generation energy storage technologies.
546 $a English
590 $a School code: 0028
650 4 $a Computational chemistry. $3 3350019
650 4 $a Chemistry. $3 516420
650 4 $a Materials science. $3 543314
650 4 $a Molecular chemistry. $3 1071612
653 $a Diffusion
653 $a First principles calculations
653 $a Machine learning potentials
653 $a Molecular dynamics
653 $a Solid electrolytes
653 $a Superionic conductors
690 $a 0794
690 $a 0219
690 $a 0485
690 $a 0431
710 2 $a University of California, Berkeley. $b Materials Science & Engineering. $e degree granting institution. $3 3825100
720 1 $a Ceder, Gerbrand $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-03B.
790 $a 0028
791 $a Ph.D.
792 $a 2024
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31243740