Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials

We have screened 142 cyclic organic compounds in search of novel functional additives and nonaqueous solvents for use in lithium-ion batteries through the use of ab initio calculations, and have determined redox potentials for all molecules. We have estimated the range of variation in oxidation pote...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2014-10, Vol.16 (40), p.22391-22398
Main Authors: Park, Min Sik, Kang, Yoon-Sok, Im, Dongmin, Doo, Seok-Gwang, Chang, Hyuk
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c394t-3b4835039ec695388e6d41c08d6d07603fd5e4187cf5209f3bb29187023a98df3
cites cdi_FETCH-LOGICAL-c394t-3b4835039ec695388e6d41c08d6d07603fd5e4187cf5209f3bb29187023a98df3
container_end_page 22398
container_issue 40
container_start_page 22391
container_title Physical chemistry chemical physics : PCCP
container_volume 16
creator Park, Min Sik
Kang, Yoon-Sok
Im, Dongmin
Doo, Seok-Gwang
Chang, Hyuk
description We have screened 142 cyclic organic compounds in search of novel functional additives and nonaqueous solvents for use in lithium-ion batteries through the use of ab initio calculations, and have determined redox potentials for all molecules. We have estimated the range of variation in oxidation potentials through heteroatom replacement and structure modification. By analyzing the oxidative properties of these compounds, we have shown that substituted heteroatoms and isomers in cyclic organic molecules can induce large variations of oxidation potentials more than 2.3 V. Calculations of reduction potentials show that the substituted heteroatoms, isomers, and the number of double bonds in cyclic organic molecules can change reduction potentials more than 1.7 V. Additionally, we have identified seventeen and twelve compounds that could serve as additives in eliciting film formation on cathodes and anodes, respectively. We have also identified five compounds that could function in the overcharge protection of over-lithiated layered oxide cathodes. Finally, we have identified five compounds that could serve as electrochemically stable solvents for high-voltage (>6 V vs. Li/Li(+)) applications. These inductive screenings and their analyses and findings extend our empirical knowledge into quantitative estimation in the design of materials.
doi_str_mv 10.1039/c4cp03051f
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1565502158</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1565502158</sourcerecordid><originalsourceid>FETCH-LOGICAL-c394t-3b4835039ec695388e6d41c08d6d07603fd5e4187cf5209f3bb29187023a98df3</originalsourceid><addsrcrecordid>eNo9kUtv4yAUhVHVUd-b_oCKZTWSO2DAsbur0qcUaWbRri0Ml4QKQwo4mvyc-adD-lodQB_n6N6D0DklV5Sw7pfiak0YEdTsoSPKG1Z1pOX73-dZc4iOU3olhFBB2QE6rEVd847SI_TvFpJdehwM9mEDDkutbbYbSFh6Xd68fJsgTAmn4Dbgc8ImROxsXtlprGzweJA5Q7TlR17FMC1XOKkI4K1f7mzVVjmrcIhL6YuOwYGaHKTrEoDlgK0veQGnPOntjo-gw1-8DrmEWenSKfphisDZp56gl_u75_ljtfj98DS_WVSKdTxXbOAtE2UdoJpOsLaFRnOqSKsbXTZAmNECOG1nyoiadIYNQ92VK6mZ7Fpt2Am6_PBdx1BGTrkfbVLgnPS7-XsqGiFITUVb0J8fqIohpQimX0c7yrjtKel3lfRzPv_zXsl9gS8-fadhBP2NfnXA_gOI2om0</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1565502158</pqid></control><display><type>article</type><title>Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials</title><source>Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)</source><creator>Park, Min Sik ; Kang, Yoon-Sok ; Im, Dongmin ; Doo, Seok-Gwang ; Chang, Hyuk</creator><creatorcontrib>Park, Min Sik ; Kang, Yoon-Sok ; Im, Dongmin ; Doo, Seok-Gwang ; Chang, Hyuk</creatorcontrib><description>We have screened 142 cyclic organic compounds in search of novel functional additives and nonaqueous solvents for use in lithium-ion batteries through the use of ab initio calculations, and have determined redox potentials for all molecules. We have estimated the range of variation in oxidation potentials through heteroatom replacement and structure modification. By analyzing the oxidative properties of these compounds, we have shown that substituted heteroatoms and isomers in cyclic organic molecules can induce large variations of oxidation potentials more than 2.3 V. Calculations of reduction potentials show that the substituted heteroatoms, isomers, and the number of double bonds in cyclic organic molecules can change reduction potentials more than 1.7 V. Additionally, we have identified seventeen and twelve compounds that could serve as additives in eliciting film formation on cathodes and anodes, respectively. We have also identified five compounds that could function in the overcharge protection of over-lithiated layered oxide cathodes. Finally, we have identified five compounds that could serve as electrochemically stable solvents for high-voltage (&gt;6 V vs. Li/Li(+)) applications. These inductive screenings and their analyses and findings extend our empirical knowledge into quantitative estimation in the design of materials.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c4cp03051f</identifier><identifier>PMID: 25224911</identifier><language>eng</language><publisher>England</publisher><ispartof>Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (40), p.22391-22398</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c394t-3b4835039ec695388e6d41c08d6d07603fd5e4187cf5209f3bb29187023a98df3</citedby><cites>FETCH-LOGICAL-c394t-3b4835039ec695388e6d41c08d6d07603fd5e4187cf5209f3bb29187023a98df3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,27957,27958</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/25224911$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Park, Min Sik</creatorcontrib><creatorcontrib>Kang, Yoon-Sok</creatorcontrib><creatorcontrib>Im, Dongmin</creatorcontrib><creatorcontrib>Doo, Seok-Gwang</creatorcontrib><creatorcontrib>Chang, Hyuk</creatorcontrib><title>Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>We have screened 142 cyclic organic compounds in search of novel functional additives and nonaqueous solvents for use in lithium-ion batteries through the use of ab initio calculations, and have determined redox potentials for all molecules. We have estimated the range of variation in oxidation potentials through heteroatom replacement and structure modification. By analyzing the oxidative properties of these compounds, we have shown that substituted heteroatoms and isomers in cyclic organic molecules can induce large variations of oxidation potentials more than 2.3 V. Calculations of reduction potentials show that the substituted heteroatoms, isomers, and the number of double bonds in cyclic organic molecules can change reduction potentials more than 1.7 V. Additionally, we have identified seventeen and twelve compounds that could serve as additives in eliciting film formation on cathodes and anodes, respectively. We have also identified five compounds that could function in the overcharge protection of over-lithiated layered oxide cathodes. Finally, we have identified five compounds that could serve as electrochemically stable solvents for high-voltage (&gt;6 V vs. Li/Li(+)) applications. These inductive screenings and their analyses and findings extend our empirical knowledge into quantitative estimation in the design of materials.</description><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNo9kUtv4yAUhVHVUd-b_oCKZTWSO2DAsbur0qcUaWbRri0Ml4QKQwo4mvyc-adD-lodQB_n6N6D0DklV5Sw7pfiak0YEdTsoSPKG1Z1pOX73-dZc4iOU3olhFBB2QE6rEVd847SI_TvFpJdehwM9mEDDkutbbYbSFh6Xd68fJsgTAmn4Dbgc8ImROxsXtlprGzweJA5Q7TlR17FMC1XOKkI4K1f7mzVVjmrcIhL6YuOwYGaHKTrEoDlgK0veQGnPOntjo-gw1-8DrmEWenSKfphisDZp56gl_u75_ljtfj98DS_WVSKdTxXbOAtE2UdoJpOsLaFRnOqSKsbXTZAmNECOG1nyoiadIYNQ92VK6mZ7Fpt2Am6_PBdx1BGTrkfbVLgnPS7-XsqGiFITUVb0J8fqIohpQimX0c7yrjtKel3lfRzPv_zXsl9gS8-fadhBP2NfnXA_gOI2om0</recordid><startdate>20141028</startdate><enddate>20141028</enddate><creator>Park, Min Sik</creator><creator>Kang, Yoon-Sok</creator><creator>Im, Dongmin</creator><creator>Doo, Seok-Gwang</creator><creator>Chang, Hyuk</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20141028</creationdate><title>Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials</title><author>Park, Min Sik ; Kang, Yoon-Sok ; Im, Dongmin ; Doo, Seok-Gwang ; Chang, Hyuk</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c394t-3b4835039ec695388e6d41c08d6d07603fd5e4187cf5209f3bb29187023a98df3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Park, Min Sik</creatorcontrib><creatorcontrib>Kang, Yoon-Sok</creatorcontrib><creatorcontrib>Im, Dongmin</creatorcontrib><creatorcontrib>Doo, Seok-Gwang</creatorcontrib><creatorcontrib>Chang, Hyuk</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Park, Min Sik</au><au>Kang, Yoon-Sok</au><au>Im, Dongmin</au><au>Doo, Seok-Gwang</au><au>Chang, Hyuk</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2014-10-28</date><risdate>2014</risdate><volume>16</volume><issue>40</issue><spage>22391</spage><epage>22398</epage><pages>22391-22398</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><notes>ObjectType-Article-1</notes><notes>SourceType-Scholarly Journals-1</notes><notes>ObjectType-Feature-2</notes><notes>content type line 23</notes><abstract>We have screened 142 cyclic organic compounds in search of novel functional additives and nonaqueous solvents for use in lithium-ion batteries through the use of ab initio calculations, and have determined redox potentials for all molecules. We have estimated the range of variation in oxidation potentials through heteroatom replacement and structure modification. By analyzing the oxidative properties of these compounds, we have shown that substituted heteroatoms and isomers in cyclic organic molecules can induce large variations of oxidation potentials more than 2.3 V. Calculations of reduction potentials show that the substituted heteroatoms, isomers, and the number of double bonds in cyclic organic molecules can change reduction potentials more than 1.7 V. Additionally, we have identified seventeen and twelve compounds that could serve as additives in eliciting film formation on cathodes and anodes, respectively. We have also identified five compounds that could function in the overcharge protection of over-lithiated layered oxide cathodes. Finally, we have identified five compounds that could serve as electrochemically stable solvents for high-voltage (&gt;6 V vs. Li/Li(+)) applications. These inductive screenings and their analyses and findings extend our empirical knowledge into quantitative estimation in the design of materials.</abstract><cop>England</cop><pmid>25224911</pmid><doi>10.1039/c4cp03051f</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1463-9076
ispartof Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (40), p.22391-22398
issn 1463-9076
1463-9084
language eng
recordid cdi_proquest_miscellaneous_1565502158
source Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)
title Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-09-22T10%3A26%3A39IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Design%20of%20novel%20additives%20and%20nonaqueous%20solvents%20for%20lithium-ion%20batteries%20through%20screening%20of%20cyclic%20organic%20molecules:%20an%20ab%20initio%20study%20of%20redox%20potentials&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Park,%20Min%20Sik&rft.date=2014-10-28&rft.volume=16&rft.issue=40&rft.spage=22391&rft.epage=22398&rft.pages=22391-22398&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/c4cp03051f&rft_dat=%3Cproquest_cross%3E1565502158%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c394t-3b4835039ec695388e6d41c08d6d07603fd5e4187cf5209f3bb29187023a98df3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=1565502158&rft_id=info:pmid/25224911&rfr_iscdi=true