Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: a density functional theory study
A comparative study on the effects of different halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) has been performed with a series of cluster calculations using the density functional theory method. The results of calculations show that the atomic adsorption energies of ha...
Gespeichert in:
| Veröffentlicht in: | Surface science 2000-07, Vol.459 (1), p.206-212 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 212 |
|---|---|
| container_issue | 1 |
| container_start_page | 206 |
| container_title | Surface science |
| container_volume | 459 |
| creator | Shen, Bairong Fang, Zhigang Fan, Kangnian Deng, Jingfa |
| description | A comparative study on the effects of different halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) has been performed with a series of cluster calculations using the density functional theory method. The results of calculations show that the atomic adsorption energies of halogen and oxygen atoms on the Ag(111) surface are in the order O>Cl>Br>I regardless of the relaxation of the surface. However, iodine atoms show the greatest effect on the structure of Ag(111) surface compared with the other halogen atoms (Cl, Br). Based on the results of calculations, the promoting effects of the halogen atoms on the two oxidation reactions catalyzed by silver, i.e. the epoxidation of ethylene and the partial oxidation of methanol, have been discussed. |
| doi_str_mv | 10.1016/S0039-6028(00)00476-3 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_27499991</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0039602800004763</els_id><sourcerecordid>27499991</sourcerecordid><originalsourceid>FETCH-LOGICAL-c433t-50978762396b28119190f30c6e2cb5cf52424ba54762410e9c29e611702b53a23</originalsourceid><addsrcrecordid>eNqFkUtvFDEQhC1EJJbAT0DyAaFdKUPaj3mYSxRWASJFyiFwtjyedtZo1g62J9Ic-efMZiM40pe-fF2lqibkHYOPDFhzfgcgVNUA79YAGwDZNpV4QVasa1XF27p7SVZ_kVfkdc4_YRmp6hX5feUc2kKjozszxnsM1JS4z3S9Hc_o53RGrzc0Blp2SHNJky1TQmrCQK0pZpyLt7THnXn0MR1ELu_XjLENzVNyxuInauiAIfsyUzcFW3wMZjyoxTQvgtMwvyEnzowZ3z7vU_Ljy9X37bfq5vbr9fbyprJSiFLVoNqubbhQTc87xhRT4ATYBrnta-tqLrnsTb2E55IBKssVNoy1wPtaGC5OyYej7kOKvybMRe99tjiOJmCcsuatVMuwBayPoE0x54ROPyS_N2nWDPShcP1UuD60qQH0U-FaLHfvnw1MtmZ0yQTr879jyaRg3YJdHDFcwj56TDpbj8Hi4NPyCT1E_x-jP51XkgM</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>27499991</pqid></control><display><type>article</type><title>Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: a density functional theory study</title><source>ScienceDirect Journals (5 years ago - present)</source><creator>Shen, Bairong ; Fang, Zhigang ; Fan, Kangnian ; Deng, Jingfa</creator><creatorcontrib>Shen, Bairong ; Fang, Zhigang ; Fan, Kangnian ; Deng, Jingfa</creatorcontrib><description>A comparative study on the effects of different halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) has been performed with a series of cluster calculations using the density functional theory method. The results of calculations show that the atomic adsorption energies of halogen and oxygen atoms on the Ag(111) surface are in the order O>Cl>Br>I regardless of the relaxation of the surface. However, iodine atoms show the greatest effect on the structure of Ag(111) surface compared with the other halogen atoms (Cl, Br). Based on the results of calculations, the promoting effects of the halogen atoms on the two oxidation reactions catalyzed by silver, i.e. the epoxidation of ethylene and the partial oxidation of methanol, have been discussed.</description><identifier>ISSN: 0039-6028</identifier><identifier>EISSN: 1879-2758</identifier><identifier>DOI: 10.1016/S0039-6028(00)00476-3</identifier><identifier>CODEN: SUSCAS</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>Adsorption and desorption kinetics; evaporation and condensation ; Catalysis ; Chemistry ; Condensed matter: structure, mechanical and thermal properties ; Density functional calculations ; Exact sciences and technology ; General and physical chemistry ; Halogens ; Physics ; Silver ; Solid-fluid interfaces ; Solid-gas interface ; Surface physical chemistry ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><ispartof>Surface science, 2000-07, Vol.459 (1), p.206-212</ispartof><rights>2000 Elsevier Science B.V.</rights><rights>2000 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c433t-50978762396b28119190f30c6e2cb5cf52424ba54762410e9c29e611702b53a23</citedby><cites>FETCH-LOGICAL-c433t-50978762396b28119190f30c6e2cb5cf52424ba54762410e9c29e611702b53a23</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/S0039-6028(00)00476-3$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=1414318$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Shen, Bairong</creatorcontrib><creatorcontrib>Fang, Zhigang</creatorcontrib><creatorcontrib>Fan, Kangnian</creatorcontrib><creatorcontrib>Deng, Jingfa</creatorcontrib><title>Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: a density functional theory study</title><title>Surface science</title><description>A comparative study on the effects of different halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) has been performed with a series of cluster calculations using the density functional theory method. The results of calculations show that the atomic adsorption energies of halogen and oxygen atoms on the Ag(111) surface are in the order O>Cl>Br>I regardless of the relaxation of the surface. However, iodine atoms show the greatest effect on the structure of Ag(111) surface compared with the other halogen atoms (Cl, Br). Based on the results of calculations, the promoting effects of the halogen atoms on the two oxidation reactions catalyzed by silver, i.e. the epoxidation of ethylene and the partial oxidation of methanol, have been discussed.</description><subject>Adsorption and desorption kinetics; evaporation and condensation</subject><subject>Catalysis</subject><subject>Chemistry</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Density functional calculations</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Halogens</subject><subject>Physics</subject><subject>Silver</subject><subject>Solid-fluid interfaces</subject><subject>Solid-gas interface</subject><subject>Surface physical chemistry</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2000</creationdate><recordtype>article</recordtype><recordid>eNqFkUtvFDEQhC1EJJbAT0DyAaFdKUPaj3mYSxRWASJFyiFwtjyedtZo1g62J9Ic-efMZiM40pe-fF2lqibkHYOPDFhzfgcgVNUA79YAGwDZNpV4QVasa1XF27p7SVZ_kVfkdc4_YRmp6hX5feUc2kKjozszxnsM1JS4z3S9Hc_o53RGrzc0Blp2SHNJky1TQmrCQK0pZpyLt7THnXn0MR1ELu_XjLENzVNyxuInauiAIfsyUzcFW3wMZjyoxTQvgtMwvyEnzowZ3z7vU_Ljy9X37bfq5vbr9fbyprJSiFLVoNqubbhQTc87xhRT4ATYBrnta-tqLrnsTb2E55IBKssVNoy1wPtaGC5OyYej7kOKvybMRe99tjiOJmCcsuatVMuwBayPoE0x54ROPyS_N2nWDPShcP1UuD60qQH0U-FaLHfvnw1MtmZ0yQTr879jyaRg3YJdHDFcwj56TDpbj8Hi4NPyCT1E_x-jP51XkgM</recordid><startdate>20000701</startdate><enddate>20000701</enddate><creator>Shen, Bairong</creator><creator>Fang, Zhigang</creator><creator>Fan, Kangnian</creator><creator>Deng, Jingfa</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20000701</creationdate><title>Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: a density functional theory study</title><author>Shen, Bairong ; Fang, Zhigang ; Fan, Kangnian ; Deng, Jingfa</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c433t-50978762396b28119190f30c6e2cb5cf52424ba54762410e9c29e611702b53a23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2000</creationdate><topic>Adsorption and desorption kinetics; evaporation and condensation</topic><topic>Catalysis</topic><topic>Chemistry</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Density functional calculations</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><topic>Halogens</topic><topic>Physics</topic><topic>Silver</topic><topic>Solid-fluid interfaces</topic><topic>Solid-gas interface</topic><topic>Surface physical chemistry</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shen, Bairong</creatorcontrib><creatorcontrib>Fang, Zhigang</creatorcontrib><creatorcontrib>Fan, Kangnian</creatorcontrib><creatorcontrib>Deng, Jingfa</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shen, Bairong</au><au>Fang, Zhigang</au><au>Fan, Kangnian</au><au>Deng, Jingfa</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: a density functional theory study</atitle><jtitle>Surface science</jtitle><date>2000-07-01</date><risdate>2000</risdate><volume>459</volume><issue>1</issue><spage>206</spage><epage>212</epage><pages>206-212</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><coden>SUSCAS</coden><abstract>A comparative study on the effects of different halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) has been performed with a series of cluster calculations using the density functional theory method. The results of calculations show that the atomic adsorption energies of halogen and oxygen atoms on the Ag(111) surface are in the order O>Cl>Br>I regardless of the relaxation of the surface. However, iodine atoms show the greatest effect on the structure of Ag(111) surface compared with the other halogen atoms (Cl, Br). Based on the results of calculations, the promoting effects of the halogen atoms on the two oxidation reactions catalyzed by silver, i.e. the epoxidation of ethylene and the partial oxidation of methanol, have been discussed.</abstract><cop>Lausanne</cop><cop>Amsterdam</cop><cop>New York, NY</cop><pub>Elsevier B.V</pub><doi>10.1016/S0039-6028(00)00476-3</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0039-6028 |
| ispartof | Surface science, 2000-07, Vol.459 (1), p.206-212 |
| issn | 0039-6028 1879-2758 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_27499991 |
| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Adsorption and desorption kinetics evaporation and condensation Catalysis Chemistry Condensed matter: structure, mechanical and thermal properties Density functional calculations Exact sciences and technology General and physical chemistry Halogens Physics Silver Solid-fluid interfaces Solid-gas interface Surface physical chemistry Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) |
| title | Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: a density functional theory study |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-08T00%3A04%3A37IST&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=Effect%20of%20halogen%20atoms%20(Cl,%20Br,%20I)%20on%20the%20structure%20and%20catalytic%20behavior%20of%20Ag(111)%20surface:%20a%20density%20functional%20theory%20study&rft.jtitle=Surface%20science&rft.au=Shen,%20Bairong&rft.date=2000-07-01&rft.volume=459&rft.issue=1&rft.spage=206&rft.epage=212&rft.pages=206-212&rft.issn=0039-6028&rft.eissn=1879-2758&rft.coden=SUSCAS&rft_id=info:doi/10.1016/S0039-6028(00)00476-3&rft_dat=%3Cproquest_cross%3E27499991%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=27499991&rft_id=info:pmid/&rft_els_id=S0039602800004763&rfr_iscdi=true |