Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom
We have comparatively investigated the adsorption behaviors of Sc atom on the external and internal surfaces of the pristine, Stone-Wales (SW), and single-vacancy (SV) defect nanotubes based on the density functional theory. Our results reveal that the stability of Sc atom onto the external and inte...
Gespeichert in:
| Veröffentlicht in: | Structural chemistry 2019-02, Vol.30 (1), p.399-408 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 408 |
|---|---|
| container_issue | 1 |
| container_start_page | 399 |
| container_title | Structural chemistry |
| container_volume | 30 |
| creator | Wang, Qing-Yun Tong, Yong-Chun Yan, Pen-Ji Xu, Xin-Jian Li, Zhen |
| description | We have comparatively investigated the adsorption behaviors of Sc atom on the external and internal surfaces of the pristine, Stone-Wales (SW), and single-vacancy (SV) defect nanotubes based on the density functional theory. Our results reveal that the stability of Sc atom onto the external and internal surfaces of the carbon nanotubes is in following orders by defect: SV>SW1>SW2>pristine (external surfaces), SV>SW2>SW1>pristine (internal surfaces). To explore the reactivity of Sc@CNT/SW/SV complexes which can serve as a gas sensor or a catalyst in direct methanol fuel cell (DMFC), the interaction between a CO molecule and Sc@CNT/SW/SV is also examined. The SV defect in carbon nanotubes can make the confined Sc atom with good CO adsorption property, while the confined Sc in the SW defect carbon nanotube has good anti-CO poisoning. By our studies, it plays an important guidance role in improving the activity of metal catalyst and the sensitivity and stability of metal particles to functional molecules, and provides the theoretical basis for designing new carbon nanotube-based metal catalyst. |
| doi_str_mv | 10.1007/s11224-018-1202-5 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2168702935</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2168702935</sourcerecordid><originalsourceid>FETCH-LOGICAL-c316t-8f9619892e357af4b8342739f4ad5eda6fdeb02fd4798eb5e4a4cc06a4de76a63</originalsourceid><addsrcrecordid>eNp1kE9LAzEQxYMoWKsfwFvAi4LRTJJNNsey1D9Q7MF6DtndxLbYpiYp4rc3ZQVPHoYZHu-9gR9Cl0DvgFJ1nwAYE4RCTYBRRqojNIJKMaIpheNyU0FJGXqKzlJaFxEkr0ZIT3K23XLjthkHj5s5zgFbfC1vsbzBzcsCf63ysiivHbZ9CrG12WGbw-YcnXj7kdzF7x6jt4fponkis_njczOZkY6DzKT2WoKuNXO8UtaLtuaCKa69sH3leit971rKfC-Url1bOWFF11FpRe-UtJKP0dXQu4vhc-9SNuuwj9vy0jCQtaJM86q4YHB1MaQUnTe7uNrY-G2AmgMhMxAyhZA5EDKHDBsyqXi37y7-Nf8f-gHKHGTd</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2168702935</pqid></control><display><type>article</type><title>Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom</title><source>Springer Nature - Complete Springer Journals</source><creator>Wang, Qing-Yun ; Tong, Yong-Chun ; Yan, Pen-Ji ; Xu, Xin-Jian ; Li, Zhen</creator><creatorcontrib>Wang, Qing-Yun ; Tong, Yong-Chun ; Yan, Pen-Ji ; Xu, Xin-Jian ; Li, Zhen</creatorcontrib><description>We have comparatively investigated the adsorption behaviors of Sc atom on the external and internal surfaces of the pristine, Stone-Wales (SW), and single-vacancy (SV) defect nanotubes based on the density functional theory. Our results reveal that the stability of Sc atom onto the external and internal surfaces of the carbon nanotubes is in following orders by defect: SV>SW1>SW2>pristine (external surfaces), SV>SW2>SW1>pristine (internal surfaces). To explore the reactivity of Sc@CNT/SW/SV complexes which can serve as a gas sensor or a catalyst in direct methanol fuel cell (DMFC), the interaction between a CO molecule and Sc@CNT/SW/SV is also examined. The SV defect in carbon nanotubes can make the confined Sc atom with good CO adsorption property, while the confined Sc in the SW defect carbon nanotube has good anti-CO poisoning. By our studies, it plays an important guidance role in improving the activity of metal catalyst and the sensitivity and stability of metal particles to functional molecules, and provides the theoretical basis for designing new carbon nanotube-based metal catalyst.</description><identifier>ISSN: 1040-0400</identifier><identifier>EISSN: 1572-9001</identifier><identifier>DOI: 10.1007/s11224-018-1202-5</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Adsorbates ; Adsorption ; Carbon ; Carbon nanotubes ; Catalysis ; Catalysts ; Chemistry ; Chemistry and Materials Science ; Computer Applications in Chemistry ; Defects ; Density functional theory ; Fuel cells ; Gas sensors ; Metal particles ; Original Research ; Physical Chemistry ; Surface chemistry ; Theoretical and Computational Chemistry</subject><ispartof>Structural chemistry, 2019-02, Vol.30 (1), p.399-408</ispartof><rights>Springer Science+Business Media, LLC, part of Springer Nature 2018</rights><rights>Copyright Springer Science & Business Media 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-8f9619892e357af4b8342739f4ad5eda6fdeb02fd4798eb5e4a4cc06a4de76a63</citedby><cites>FETCH-LOGICAL-c316t-8f9619892e357af4b8342739f4ad5eda6fdeb02fd4798eb5e4a4cc06a4de76a63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11224-018-1202-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11224-018-1202-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,777,781,27905,27906,41469,42538,51300</link.rule.ids></links><search><creatorcontrib>Wang, Qing-Yun</creatorcontrib><creatorcontrib>Tong, Yong-Chun</creatorcontrib><creatorcontrib>Yan, Pen-Ji</creatorcontrib><creatorcontrib>Xu, Xin-Jian</creatorcontrib><creatorcontrib>Li, Zhen</creatorcontrib><title>Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom</title><title>Structural chemistry</title><addtitle>Struct Chem</addtitle><description>We have comparatively investigated the adsorption behaviors of Sc atom on the external and internal surfaces of the pristine, Stone-Wales (SW), and single-vacancy (SV) defect nanotubes based on the density functional theory. Our results reveal that the stability of Sc atom onto the external and internal surfaces of the carbon nanotubes is in following orders by defect: SV>SW1>SW2>pristine (external surfaces), SV>SW2>SW1>pristine (internal surfaces). To explore the reactivity of Sc@CNT/SW/SV complexes which can serve as a gas sensor or a catalyst in direct methanol fuel cell (DMFC), the interaction between a CO molecule and Sc@CNT/SW/SV is also examined. The SV defect in carbon nanotubes can make the confined Sc atom with good CO adsorption property, while the confined Sc in the SW defect carbon nanotube has good anti-CO poisoning. By our studies, it plays an important guidance role in improving the activity of metal catalyst and the sensitivity and stability of metal particles to functional molecules, and provides the theoretical basis for designing new carbon nanotube-based metal catalyst.</description><subject>Adsorbates</subject><subject>Adsorption</subject><subject>Carbon</subject><subject>Carbon nanotubes</subject><subject>Catalysis</subject><subject>Catalysts</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Applications in Chemistry</subject><subject>Defects</subject><subject>Density functional theory</subject><subject>Fuel cells</subject><subject>Gas sensors</subject><subject>Metal particles</subject><subject>Original Research</subject><subject>Physical Chemistry</subject><subject>Surface chemistry</subject><subject>Theoretical and Computational Chemistry</subject><issn>1040-0400</issn><issn>1572-9001</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp1kE9LAzEQxYMoWKsfwFvAi4LRTJJNNsey1D9Q7MF6DtndxLbYpiYp4rc3ZQVPHoYZHu-9gR9Cl0DvgFJ1nwAYE4RCTYBRRqojNIJKMaIpheNyU0FJGXqKzlJaFxEkr0ZIT3K23XLjthkHj5s5zgFbfC1vsbzBzcsCf63ysiivHbZ9CrG12WGbw-YcnXj7kdzF7x6jt4fponkis_njczOZkY6DzKT2WoKuNXO8UtaLtuaCKa69sH3leit971rKfC-Url1bOWFF11FpRe-UtJKP0dXQu4vhc-9SNuuwj9vy0jCQtaJM86q4YHB1MaQUnTe7uNrY-G2AmgMhMxAyhZA5EDKHDBsyqXi37y7-Nf8f-gHKHGTd</recordid><startdate>20190201</startdate><enddate>20190201</enddate><creator>Wang, Qing-Yun</creator><creator>Tong, Yong-Chun</creator><creator>Yan, Pen-Ji</creator><creator>Xu, Xin-Jian</creator><creator>Li, Zhen</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20190201</creationdate><title>Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom</title><author>Wang, Qing-Yun ; Tong, Yong-Chun ; Yan, Pen-Ji ; Xu, Xin-Jian ; Li, Zhen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-8f9619892e357af4b8342739f4ad5eda6fdeb02fd4798eb5e4a4cc06a4de76a63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Adsorbates</topic><topic>Adsorption</topic><topic>Carbon</topic><topic>Carbon nanotubes</topic><topic>Catalysis</topic><topic>Catalysts</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Applications in Chemistry</topic><topic>Defects</topic><topic>Density functional theory</topic><topic>Fuel cells</topic><topic>Gas sensors</topic><topic>Metal particles</topic><topic>Original Research</topic><topic>Physical Chemistry</topic><topic>Surface chemistry</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Qing-Yun</creatorcontrib><creatorcontrib>Tong, Yong-Chun</creatorcontrib><creatorcontrib>Yan, Pen-Ji</creatorcontrib><creatorcontrib>Xu, Xin-Jian</creatorcontrib><creatorcontrib>Li, Zhen</creatorcontrib><collection>CrossRef</collection><jtitle>Structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Qing-Yun</au><au>Tong, Yong-Chun</au><au>Yan, Pen-Ji</au><au>Xu, Xin-Jian</au><au>Li, Zhen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom</atitle><jtitle>Structural chemistry</jtitle><stitle>Struct Chem</stitle><date>2019-02-01</date><risdate>2019</risdate><volume>30</volume><issue>1</issue><spage>399</spage><epage>408</epage><pages>399-408</pages><issn>1040-0400</issn><eissn>1572-9001</eissn><abstract>We have comparatively investigated the adsorption behaviors of Sc atom on the external and internal surfaces of the pristine, Stone-Wales (SW), and single-vacancy (SV) defect nanotubes based on the density functional theory. Our results reveal that the stability of Sc atom onto the external and internal surfaces of the carbon nanotubes is in following orders by defect: SV>SW1>SW2>pristine (external surfaces), SV>SW2>SW1>pristine (internal surfaces). To explore the reactivity of Sc@CNT/SW/SV complexes which can serve as a gas sensor or a catalyst in direct methanol fuel cell (DMFC), the interaction between a CO molecule and Sc@CNT/SW/SV is also examined. The SV defect in carbon nanotubes can make the confined Sc atom with good CO adsorption property, while the confined Sc in the SW defect carbon nanotube has good anti-CO poisoning. By our studies, it plays an important guidance role in improving the activity of metal catalyst and the sensitivity and stability of metal particles to functional molecules, and provides the theoretical basis for designing new carbon nanotube-based metal catalyst.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11224-018-1202-5</doi><tpages>10</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1040-0400 |
| ispartof | Structural chemistry, 2019-02, Vol.30 (1), p.399-408 |
| issn | 1040-0400 1572-9001 |
| language | eng |
| recordid | cdi_proquest_journals_2168702935 |
| source | Springer Nature - Complete Springer Journals |
| subjects | Adsorbates Adsorption Carbon Carbon nanotubes Catalysis Catalysts Chemistry Chemistry and Materials Science Computer Applications in Chemistry Defects Density functional theory Fuel cells Gas sensors Metal particles Original Research Physical Chemistry Surface chemistry Theoretical and Computational Chemistry |
| title | Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-21T00%3A32%3A18IST&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=Attachment%20of%20CO%20to%20a%20(6,%206)%20CNT%20with%20a%20Sc%20adsorbate%20atom&rft.jtitle=Structural%20chemistry&rft.au=Wang,%20Qing-Yun&rft.date=2019-02-01&rft.volume=30&rft.issue=1&rft.spage=399&rft.epage=408&rft.pages=399-408&rft.issn=1040-0400&rft.eissn=1572-9001&rft_id=info:doi/10.1007/s11224-018-1202-5&rft_dat=%3Cproquest_cross%3E2168702935%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2168702935&rft_id=info:pmid/&rfr_iscdi=true |