A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries

A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries

The application of lithium-sulfur (Li–S) batteries is impeded by the significant polysulfide shuttling phenomenon. Developing suitable anchoring material is an effective way to restrain this behavior. In this work, the anchoring performance of lithium polysulfide (LiPSs) on defective single-wall car...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of the Electrochemical Society 2024-07, Vol.171 (7), p.70532
Hauptverfasser: Zhu, Tianjiao, Hao, Xiaoqian, Cao, Yongan, Li, Yuqian, Wang, Wenju
Format: Artikel
Sprache:eng
Schlagworte:
adsorption
defective SWNT
DFT
lithium-sulfur batteries
shuttle effect
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page
container_issue 7
container_start_page 70532
container_title Journal of the Electrochemical Society
container_volume 171
creator Zhu, Tianjiao
Hao, Xiaoqian
Cao, Yongan
Li, Yuqian
Wang, Wenju
description The application of lithium-sulfur (Li–S) batteries is impeded by the significant polysulfide shuttling phenomenon. Developing suitable anchoring material is an effective way to restrain this behavior. In this work, the anchoring performance of lithium polysulfide (LiPSs) on defective single-wall carbon nanotubes (DSWNT) is investigated by density functional theory. The results demonstrate that the DSWNT with three carbon vacancies (DSWNT-3) has the highest forming capacity and the strongest adsorption capacity, indicating it has the best anchoring effect of LiPSs. As the anchoring material of the cathode, DSWNT-3 has greater energy than solvent molecules to inhibit the dissolution of long-chain polysulfides. In general, DSWNT-3 demonstrates notable efficacy as an anchoring material for Li–S batteries, which establishes a theoretical foundation for exploring the anchoring characteristics of defects and their application in the cathode of Li–S batteries.
doi_str_mv 10.1149/1945-7111/ad6377
format Article
fullrecord <record><control><sourceid>iop_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1149_1945_7111_ad6377</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>jesad6377</sourcerecordid><originalsourceid>FETCH-LOGICAL-c266t-e43abc5ce35a2b37f5dc522238f08c46f8bb4e374dbc5f7679e9a944f10e22cc3</originalsourceid><addsrcrecordid>eNp9kMFLwzAUxoMoOKd3jzl6sC5p0qY9zulUGDqY4jGk6YvL6JqSpsIO_u9mTDyJp8d73-_7eHwIXVJyQykvJ7TkWSIopRNV50yIIzT6PR2jESGUJTzP6Ck66_tNXGnBxQh9TfHc-j4kS29bbbsGerwKQ73DrsVhDXja6rWL2gdeeteBDzYSzuA7MKCD_QS8imIDybtqGqjxTPkqWp9V68JQRdY4jxc2rO2wTVZDYwaPb1UI4GPQOToxqunh4meO0dv8_nX2mCxeHp5m00Wi0zwPCXCmKp1pYJlKKyZMVussTVNWGFJonpuiqjgwwetIGZGLEkpVcm4ogTTVmo0ROeRq7_reg5Gdt1vld5ISua9P7ruS-67kob5ouT5YrOvkxg2-jQ_-h1_9gW8gWgSVQhJBMpbKrjbsG0KhgFg</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries</title><source>Institute of Physics Journals</source><creator>Zhu, Tianjiao ; Hao, Xiaoqian ; Cao, Yongan ; Li, Yuqian ; Wang, Wenju</creator><creatorcontrib>Zhu, Tianjiao ; Hao, Xiaoqian ; Cao, Yongan ; Li, Yuqian ; Wang, Wenju</creatorcontrib><description>The application of lithium-sulfur (Li–S) batteries is impeded by the significant polysulfide shuttling phenomenon. Developing suitable anchoring material is an effective way to restrain this behavior. In this work, the anchoring performance of lithium polysulfide (LiPSs) on defective single-wall carbon nanotubes (DSWNT) is investigated by density functional theory. The results demonstrate that the DSWNT with three carbon vacancies (DSWNT-3) has the highest forming capacity and the strongest adsorption capacity, indicating it has the best anchoring effect of LiPSs. As the anchoring material of the cathode, DSWNT-3 has greater energy than solvent molecules to inhibit the dissolution of long-chain polysulfides. In general, DSWNT-3 demonstrates notable efficacy as an anchoring material for Li–S batteries, which establishes a theoretical foundation for exploring the anchoring characteristics of defects and their application in the cathode of Li–S batteries.</description><identifier>ISSN: 0013-4651</identifier><identifier>EISSN: 1945-7111</identifier><identifier>DOI: 10.1149/1945-7111/ad6377</identifier><identifier>CODEN: JESOAN</identifier><language>eng</language><publisher>IOP Publishing</publisher><subject>adsorption ; defective SWNT ; DFT ; lithium-sulfur batteries ; shuttle effect</subject><ispartof>Journal of the Electrochemical Society, 2024-07, Vol.171 (7), p.70532</ispartof><rights>2024 The Electrochemical Society (“ECS”). Published on behalf of ECS by IOP Publishing Limited</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c266t-e43abc5ce35a2b37f5dc522238f08c46f8bb4e374dbc5f7679e9a944f10e22cc3</cites><orcidid>0000-0001-7166-7986</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1149/1945-7111/ad6377/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>314,776,780,27901,27902,53821</link.rule.ids></links><search><creatorcontrib>Zhu, Tianjiao</creatorcontrib><creatorcontrib>Hao, Xiaoqian</creatorcontrib><creatorcontrib>Cao, Yongan</creatorcontrib><creatorcontrib>Li, Yuqian</creatorcontrib><creatorcontrib>Wang, Wenju</creatorcontrib><title>A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries</title><title>Journal of the Electrochemical Society</title><addtitle>JES</addtitle><addtitle>J. Electrochem. Soc</addtitle><description>The application of lithium-sulfur (Li–S) batteries is impeded by the significant polysulfide shuttling phenomenon. Developing suitable anchoring material is an effective way to restrain this behavior. In this work, the anchoring performance of lithium polysulfide (LiPSs) on defective single-wall carbon nanotubes (DSWNT) is investigated by density functional theory. The results demonstrate that the DSWNT with three carbon vacancies (DSWNT-3) has the highest forming capacity and the strongest adsorption capacity, indicating it has the best anchoring effect of LiPSs. As the anchoring material of the cathode, DSWNT-3 has greater energy than solvent molecules to inhibit the dissolution of long-chain polysulfides. In general, DSWNT-3 demonstrates notable efficacy as an anchoring material for Li–S batteries, which establishes a theoretical foundation for exploring the anchoring characteristics of defects and their application in the cathode of Li–S batteries.</description><subject>adsorption</subject><subject>defective SWNT</subject><subject>DFT</subject><subject>lithium-sulfur batteries</subject><subject>shuttle effect</subject><issn>0013-4651</issn><issn>1945-7111</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp9kMFLwzAUxoMoOKd3jzl6sC5p0qY9zulUGDqY4jGk6YvL6JqSpsIO_u9mTDyJp8d73-_7eHwIXVJyQykvJ7TkWSIopRNV50yIIzT6PR2jESGUJTzP6Ck66_tNXGnBxQh9TfHc-j4kS29bbbsGerwKQ73DrsVhDXja6rWL2gdeeteBDzYSzuA7MKCD_QS8imIDybtqGqjxTPkqWp9V68JQRdY4jxc2rO2wTVZDYwaPb1UI4GPQOToxqunh4meO0dv8_nX2mCxeHp5m00Wi0zwPCXCmKp1pYJlKKyZMVussTVNWGFJonpuiqjgwwetIGZGLEkpVcm4ogTTVmo0ROeRq7_reg5Gdt1vld5ISua9P7ruS-67kob5ouT5YrOvkxg2-jQ_-h1_9gW8gWgSVQhJBMpbKrjbsG0KhgFg</recordid><startdate>20240701</startdate><enddate>20240701</enddate><creator>Zhu, Tianjiao</creator><creator>Hao, Xiaoqian</creator><creator>Cao, Yongan</creator><creator>Li, Yuqian</creator><creator>Wang, Wenju</creator><general>IOP Publishing</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-7166-7986</orcidid></search><sort><creationdate>20240701</creationdate><title>A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries</title><author>Zhu, Tianjiao ; Hao, Xiaoqian ; Cao, Yongan ; Li, Yuqian ; Wang, Wenju</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c266t-e43abc5ce35a2b37f5dc522238f08c46f8bb4e374dbc5f7679e9a944f10e22cc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>adsorption</topic><topic>defective SWNT</topic><topic>DFT</topic><topic>lithium-sulfur batteries</topic><topic>shuttle effect</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhu, Tianjiao</creatorcontrib><creatorcontrib>Hao, Xiaoqian</creatorcontrib><creatorcontrib>Cao, Yongan</creatorcontrib><creatorcontrib>Li, Yuqian</creatorcontrib><creatorcontrib>Wang, Wenju</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of the Electrochemical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhu, Tianjiao</au><au>Hao, Xiaoqian</au><au>Cao, Yongan</au><au>Li, Yuqian</au><au>Wang, Wenju</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries</atitle><jtitle>Journal of the Electrochemical Society</jtitle><stitle>JES</stitle><addtitle>J. Electrochem. Soc</addtitle><date>2024-07-01</date><risdate>2024</risdate><volume>171</volume><issue>7</issue><spage>70532</spage><pages>70532-</pages><issn>0013-4651</issn><eissn>1945-7111</eissn><coden>JESOAN</coden><abstract>The application of lithium-sulfur (Li–S) batteries is impeded by the significant polysulfide shuttling phenomenon. Developing suitable anchoring material is an effective way to restrain this behavior. In this work, the anchoring performance of lithium polysulfide (LiPSs) on defective single-wall carbon nanotubes (DSWNT) is investigated by density functional theory. The results demonstrate that the DSWNT with three carbon vacancies (DSWNT-3) has the highest forming capacity and the strongest adsorption capacity, indicating it has the best anchoring effect of LiPSs. As the anchoring material of the cathode, DSWNT-3 has greater energy than solvent molecules to inhibit the dissolution of long-chain polysulfides. In general, DSWNT-3 demonstrates notable efficacy as an anchoring material for Li–S batteries, which establishes a theoretical foundation for exploring the anchoring characteristics of defects and their application in the cathode of Li–S batteries.</abstract><pub>IOP Publishing</pub><doi>10.1149/1945-7111/ad6377</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-7166-7986</orcidid></addata></record>
fulltext fulltext
identifier ISSN: 0013-4651
ispartof Journal of the Electrochemical Society, 2024-07, Vol.171 (7), p.70532
issn 0013-4651
1945-7111
language eng
recordid cdi_crossref_primary_10_1149_1945_7111_ad6377
source Institute of Physics Journals
subjects adsorption
defective SWNT
DFT
lithium-sulfur batteries
shuttle effect
title A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-14T14%3A43%3A23IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-iop_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=A%20First-Principles%20Study%20on%20the%20Anchoring%20Properties%20of%20Defective%20Single-Walled%20Carbon%20Nanotubes%20for%20Lithium-Sulfur%20Batteries&rft.jtitle=Journal%20of%20the%20Electrochemical%20Society&rft.au=Zhu,%20Tianjiao&rft.date=2024-07-01&rft.volume=171&rft.issue=7&rft.spage=70532&rft.pages=70532-&rft.issn=0013-4651&rft.eissn=1945-7111&rft.coden=JESOAN&rft_id=info:doi/10.1149/1945-7111/ad6377&rft_dat=%3Ciop_cross%3Ejesad6377%3C/iop_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true