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A Computational Investigation of Cathode Materials for Next-Generation Secondary Batteries.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	A Computational Investigation of Cathode Materials for Next-Generation Secondary Batteries./
作者:	Shepard, Robert A.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
面頁冊數:	300 p.
附註:	Source: Dissertations Abstracts International, Volume: 83-05, Section: B.
Contained By:	Dissertations Abstracts International83-05B.
標題:	Physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28713569
ISBN:	9798492741280

A Computational Investigation of Cathode Materials for Next-Generation Secondary Batteries.
Shepard, Robert A.

A Computational Investigation of Cathode Materials for Next-Generation Secondary Batteries. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 300 p.

Source: Dissertations Abstracts International, Volume: 83-05, Section: B.

Thesis (Ph.D.)--State University of New York at Binghamton, 2021.

This item must not be sold to any third party vendors.

Current Li ion batteries (LIBs) suffer from low elemental abundance, poor electrochemical stability, and terminal energy density. Next-generation secondary batteries (NGSB) need to address these concerns and yield high energy densities, capacities, and voltages, all while simultaneously providing competitive diffusion kinetics and long-life cyclability. One avenue for NGSB is that of multivalent ion batteries (MVIBs), which presently are impeded by available cathode materials that can reversibly intercalate the higher valency multivalent (MV) ions. To address this, several cathodes are computationally investigated for the advancement of NGSB. Li, Na, Mg, Ca, Zn, and Al ions are considered for mono- and MV ion NGSB, as is the anionic species of ClO4. Density functional theory (DFT) is utilized to compute optimized geometries, formation energies, voltage profiles, diffusion kinetics, and electronic structures for various battery systems. Benchmark testing was performed to ensure an understanding of available methods and find a balance between computational accuracy and cost. α-V2O5 was found to yield 3~V when used as a cathode with Li and Ca, while \\zeta-V2O5 had increased voltage for Li (4 V) and Na (3.7 V). However, diffusion kinetics proved impractical for all non-Li ions. To combat this, structural H2O was added to α-V2O5; this not only improved kinetics but voltage as well. Here, only Ca (4 V) proved practical for room-temperature operation (0.4 eV diffusion barrier). An alternative approach for improving voltage and diffusion kinetics is transition metal doping. Ni-doped MnO2 (NiMnO) was investigated with Na, which yields 4.1 V and a diffusion barrier of < 0.1 eV. To push beyond the theoretical capacity of desodiation alone (134~mAh g-1), anion (ClO4) intercalation was investigated. The charging mechanism of NiMnO was determined to involve several simultaneous Na deintercalation-ClO4 intercalation processes. Finally, structural failure from deep cycling of cathodes is a long-standing problem. A relationship was found between intercalated Li content and the ductility of the well-known cathode LiNi0.833Mn0.083Co0.083O2, providing insight into a potential failure mechanism. It is evident that battery research can not only be directed through computational investigations but conducted such that the next generation of secondary battery technology is expeditiously found.

ISBN: 9798492741280Subjects--Topical Terms:

516296
Physics.
Subjects--Index Terms:

Multivalent ion batteries

A Computational Investigation of Cathode Materials for Next-Generation Secondary Batteries.
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245 1 0 $a A Computational Investigation of Cathode Materials for Next-Generation Secondary Batteries.
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300 $a 300 p.
500 $a Source: Dissertations Abstracts International, Volume: 83-05, Section: B.
500 $a Advisor: Smeu, Manuel.
502 $a Thesis (Ph.D.)--State University of New York at Binghamton, 2021.
506 $a This item must not be sold to any third party vendors.
520 $a Current Li ion batteries (LIBs) suffer from low elemental abundance, poor electrochemical stability, and terminal energy density. Next-generation secondary batteries (NGSB) need to address these concerns and yield high energy densities, capacities, and voltages, all while simultaneously providing competitive diffusion kinetics and long-life cyclability. One avenue for NGSB is that of multivalent ion batteries (MVIBs), which presently are impeded by available cathode materials that can reversibly intercalate the higher valency multivalent (MV) ions. To address this, several cathodes are computationally investigated for the advancement of NGSB. Li, Na, Mg, Ca, Zn, and Al ions are considered for mono- and MV ion NGSB, as is the anionic species of ClO4. Density functional theory (DFT) is utilized to compute optimized geometries, formation energies, voltage profiles, diffusion kinetics, and electronic structures for various battery systems. Benchmark testing was performed to ensure an understanding of available methods and find a balance between computational accuracy and cost. α-V2O5 was found to yield 3~V when used as a cathode with Li and Ca, while \\zeta-V2O5 had increased voltage for Li (4 V) and Na (3.7 V). However, diffusion kinetics proved impractical for all non-Li ions. To combat this, structural H2O was added to α-V2O5; this not only improved kinetics but voltage as well. Here, only Ca (4 V) proved practical for room-temperature operation (0.4 eV diffusion barrier). An alternative approach for improving voltage and diffusion kinetics is transition metal doping. Ni-doped MnO2 (NiMnO) was investigated with Na, which yields 4.1 V and a diffusion barrier of < 0.1 eV. To push beyond the theoretical capacity of desodiation alone (134~mAh g-1), anion (ClO4) intercalation was investigated. The charging mechanism of NiMnO was determined to involve several simultaneous Na deintercalation-ClO4 intercalation processes. Finally, structural failure from deep cycling of cathodes is a long-standing problem. A relationship was found between intercalated Li content and the ductility of the well-known cathode LiNi0.833Mn0.083Co0.083O2, providing insight into a potential failure mechanism. It is evident that battery research can not only be directed through computational investigations but conducted such that the next generation of secondary battery technology is expeditiously found.
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650 4 $a Computational physics. $3 3343998
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653 $a Terminal energy density
653 $a Density functional theory
653 $a Deep cycling of cathodes
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690 $a 0791
710 2 $a State University of New York at Binghamton. $b Physics, Applied Physics, and Astronomy. $3 1266322
773 0 $t Dissertations Abstracts International $g 83-05B.
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