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First Principles Study of Spinel Ele...

Guo, Haoyue.

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First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries.

Record Type:	Electronic resources : Monograph/item
Title/Author:	First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries./
Author:	Guo, Haoyue.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	129 p.
Notes:	Source: Dissertations Abstracts International, Volume: 82-02, Section: B.
Contained By:	Dissertations Abstracts International82-02B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27837878
ISBN:	9798662495487

First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries.
Guo, Haoyue.

First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 129 p.

Source: Dissertations Abstracts International, Volume: 82-02, Section: B.

Thesis (Ph.D.)--State University of New York at Stony Brook, 2020.

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

The high energy efficiency of lithium-ion batteries (LIBs) allows various applications in portable electronics and electric vehicles. Extensive research has been devoted, aiming to design the advanced electrodes with high power and capacity. Spinel ferrites, AFe2O4 (A = Zn, Mg, Cu), are prospective electrode materials in Li-ion batteries (LIBs), owing to their high theoretical capacity and abundant reserve. Nevertheless, these ferrites materials suffer from capacity fading upon cycling. The improvement is hindered by the lack of fundamental understanding on discharge/charge mechanisms. To improve the materials performances in a rational way, density functional theory (DFT) calculations were carried out to investigate the discharge process in bulk and on surfaces.Our DFT calculations advanced the mechanistic understanding during discharge from bulk AFe2O4 up to LixAFe2O4 (x ≤ 2) Wherein, the key discharging intermediates were identified and the discharge voltages measured experimentally at x > 0.5 were well reproduced. Such agreement enabled in-depth understanding of mechanisms at atomic level. More importantly, our study moved from bulk to surface models, which were found to play the essential role during early discharge stage for the first time. Furthermore, the variation in discharge performances of AFe2O4 with the intrinsic property and distribution of A2+ were also rationalized. Our extensive study of ferrite materials enabled the identification of the key descriptors that controlled the rate performance, capacity and durability. Based on the identified key descriptors, we screened various A cations (Mg, Ca, Al, Ti, V, Cr, Mn, Co, Ni, Cu, Zn,...) as a promoter for spinel AFe2O4 electrode materials. A = Sc was predicted as a promising candidate, being able to show the superior discharge voltage, capacity and cyclability among the extensive ferrite systems studied.Overall, our research not only highlighted the importance of the interplay among Li, O2-, Fe3+ and A2+ in enabling the high performance as LIBs materials; but also provided a design strategy for more stable particle morphologies with enhanced discharge performance, which was set as criteria for the following material optimization.

ISBN: 9798662495487Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Spinel electrode materials

First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries.
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100 1 $a Guo, Haoyue. $3 3555140
245 1 0 $a First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2020
300 $a 129 p.
500 $a Source: Dissertations Abstracts International, Volume: 82-02, Section: B.
500 $a Advisor: Liu, Ping;Simmerling, Carlos.
502 $a Thesis (Ph.D.)--State University of New York at Stony Brook, 2020.
506 $a This item must not be sold to any third party vendors.
520 $a The high energy efficiency of lithium-ion batteries (LIBs) allows various applications in portable electronics and electric vehicles. Extensive research has been devoted, aiming to design the advanced electrodes with high power and capacity. Spinel ferrites, AFe2O4 (A = Zn, Mg, Cu), are prospective electrode materials in Li-ion batteries (LIBs), owing to their high theoretical capacity and abundant reserve. Nevertheless, these ferrites materials suffer from capacity fading upon cycling. The improvement is hindered by the lack of fundamental understanding on discharge/charge mechanisms. To improve the materials performances in a rational way, density functional theory (DFT) calculations were carried out to investigate the discharge process in bulk and on surfaces.Our DFT calculations advanced the mechanistic understanding during discharge from bulk AFe2O4 up to LixAFe2O4 (x ≤ 2) Wherein, the key discharging intermediates were identified and the discharge voltages measured experimentally at x > 0.5 were well reproduced. Such agreement enabled in-depth understanding of mechanisms at atomic level. More importantly, our study moved from bulk to surface models, which were found to play the essential role during early discharge stage for the first time. Furthermore, the variation in discharge performances of AFe2O4 with the intrinsic property and distribution of A2+ were also rationalized. Our extensive study of ferrite materials enabled the identification of the key descriptors that controlled the rate performance, capacity and durability. Based on the identified key descriptors, we screened various A cations (Mg, Ca, Al, Ti, V, Cr, Mn, Co, Ni, Cu, Zn,...) as a promoter for spinel AFe2O4 electrode materials. A = Sc was predicted as a promising candidate, being able to show the superior discharge voltage, capacity and cyclability among the extensive ferrite systems studied.Overall, our research not only highlighted the importance of the interplay among Li, O2-, Fe3+ and A2+ in enabling the high performance as LIBs materials; but also provided a design strategy for more stable particle morphologies with enhanced discharge performance, which was set as criteria for the following material optimization.
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690 $a 0794
710 2 $a State University of New York at Stony Brook. $b Chemistry. $3 2094227
773 0 $t Dissertations Abstracts International $g 82-02B.
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791 $a Ph.D.
792 $a 2020
793 $a English
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27837878