First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries.
The Li-binding thermodynamics and redox potentials of seven different quinone derivatives are investigated to determine their suitability as positive electrode materials for lithium-ion batteries. First, using density functional theory (DFT) calculations on the interactions between the quinone deriv...
| Publicado en: | Journal of the American Chemical Society Vol. 138; no. 7; pp. 2374 - 2383 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
2/24/2016
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=113756668&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 113756668 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 2/24/2016 vid: 138 iid: 7 pid: 997 pub: American Chemical Society artinfo: ui: 113756668 10.1021/jacs.5b13279 ppf: 2374 ppct: 9 formats: tig: atl: First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries. aug: au: Ki Chul Kim Tianyuan Liu Seung Woo Lee Seung Soon Jang affil: Computational NanoBio Technology Laboratory, School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive NW, Atlanta, Georgia 30332-0245, United States G. W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0405, United States Institute for Electronics and Nanotechnology, Georgia Institute of Technology, Atlanta, Georgia 30332, United States Parker H. Petit Institute for Bioengineering and Bioscience, Georgia Institute of Technology, Atlanta, Georgia 30332-0363, United States su: Quinone derivatives Lithium-ion batteries Density functional theory Thermodynamics Atoms Cathodic protection sug: subj: Quinone derivatives Lithium-ion batteries Density functional theory Thermodynamics Atoms Cathodic protection ab: The Li-binding thermodynamics and redox potentials of seven different quinone derivatives are investigated to determine their suitability as positive electrode materials for lithium-ion batteries. First, using density functional theory (DFT) calculations on the interactions between the quinone derivatives and Li atoms, we find that the Li atoms primarily bind with the carbonyl groups in the test molecules. Next, we observed that the redox properties of the quinone derivatives can be tuned in the desired direction by systematically modifying their chemical structures using electron-withdrawing functional groups. Further, DFT-based investigations of the redox potentials of the Li-bound quinone derivatives provide insights regarding the changes induced in their redox properties during the discharging process. The redox potential decreases as the number of bound Li atoms is increased. However, we found that the functionalization of the quinone derivatives with carboxylic acids can improve their redox potential as well as their charge capacity. Through this study, we also determined that the cathodic activity of quinone derivatives during the discharging process relies strongly on the solvation effect as well as on the number of carbonyl groups available for further Li binding. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2016 holdings: @attributes: islocal: N |
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