Quantum mechanical study of H(g)+Cl–Au(111): Eley–Rideal mechanism
Beams of atomic hydrogen are known to react with halogens adsorbed on metal surfaces, and an Eley–Rideal mechanism has been suggested. The collinear reaction of gas phase H with Cl atoms adsorbed on an Au(111) surface is explored using time dependent quantum techniques. Probabilities for reaction an...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 1994-05, Vol.100 (10), p.7687-7695 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 7695 |
|---|---|
| container_issue | 10 |
| container_start_page | 7687 |
| container_title | The Journal of chemical physics |
| container_volume | 100 |
| creator | Jackson, Bret Persson, Mats Kay, Bruce D. |
| description | Beams of atomic hydrogen are known to react with halogens adsorbed on metal surfaces, and an Eley–Rideal mechanism has been suggested. The collinear reaction of gas phase H with Cl atoms adsorbed on an Au(111) surface is explored using time dependent quantum techniques. Probabilities for reaction and reflection are computed as a function of incident H energy and Cl–metal vibrational state. The time evolution is examined and a long lived intermediate is found to exist in which the Cl is bound to both the H and the metal. The probability for Eley–Rideal reaction is found to be small, on the order of a few to several percent, due primarily to the mass mismatch. The vibrational distribution of the product HCl and the temperature dependence of the reaction probability are in agreement with experiment. |
| doi_str_mv | 10.1063/1.466862 |
| format | Article |
| fullrecord | <record><control><sourceid>crossref_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_5007417</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1063_1_466862</sourcerecordid><originalsourceid>FETCH-LOGICAL-c320t-5599f726ee26eac095a1788510ada9f7dad1fcd9493a691ced4c0be4963a387e3</originalsourceid><addsrcrecordid>eNotkN1KxDAQhYMoWFfBRyhedZGuM02bNN4tZdcVFkTR6xCTVCv9kaa96N2-g2_okxjpXgzDcL45HA4h1wgrBEbvcJUylrPkhAQIuYg5E3BKAoAEY8GAnZML574AAHmSBmT7PKp2GJuwsfpTtZVWdeiG0UxhV4a76GN5W9S_h5_1GCHi8j7c1Hby90tlrCePT665JGelqp29Ou4FedtuXotdvH96eCzW-1jTBIY4y4QoecKs9aM0iEwhz_MMQRnlFaMMltqIVFDFBGprUg3vNhWMKppzSxfkZvbt3FBJp6vBJ9Bd21o9yAyAp8g9FM2Q7jvnelvK775qVD9JBPlfkkQ5l0T_AIm2WI4</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Quantum mechanical study of H(g)+Cl–Au(111): Eley–Rideal mechanism</title><source>AIP Digital Archive</source><creator>Jackson, Bret ; Persson, Mats ; Kay, Bruce D.</creator><creatorcontrib>Jackson, Bret ; Persson, Mats ; Kay, Bruce D.</creatorcontrib><description>Beams of atomic hydrogen are known to react with halogens adsorbed on metal surfaces, and an Eley–Rideal mechanism has been suggested. The collinear reaction of gas phase H with Cl atoms adsorbed on an Au(111) surface is explored using time dependent quantum techniques. Probabilities for reaction and reflection are computed as a function of incident H energy and Cl–metal vibrational state. The time evolution is examined and a long lived intermediate is found to exist in which the Cl is bound to both the H and the metal. The probability for Eley–Rideal reaction is found to be small, on the order of a few to several percent, due primarily to the mass mismatch. The vibrational distribution of the product HCl and the temperature dependence of the reaction probability are in agreement with experiment.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.466862</identifier><language>eng</language><publisher>United States</publisher><subject>400201 - Chemical & Physicochemical Properties ; 665300 - Interactions Between Beams & Condensed Matter- (1992-) ; ADSORPTION ; ATOM COLLISIONS ; CATALYSIS ; CHEMICAL COMPOSITION ; CHEMICAL REACTIONS ; CHLORINE ; COLLISIONS ; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; CRYSTALS ; ELEMENTS ; ENERGY DEPENDENCE ; GOLD ; HALOGENS ; HETEROGENEOUS CATALYSIS ; HYDROGEN ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; METALS ; MONOCRYSTALS ; NONMETALS ; SORPTION ; TEMPERATURE DEPENDENCE ; TRANSITION ELEMENTS</subject><ispartof>The Journal of chemical physics, 1994-05, Vol.100 (10), p.7687-7695</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c320t-5599f726ee26eac095a1788510ada9f7dad1fcd9493a691ced4c0be4963a387e3</citedby><cites>FETCH-LOGICAL-c320t-5599f726ee26eac095a1788510ada9f7dad1fcd9493a691ced4c0be4963a387e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27923,27924</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/5007417$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Jackson, Bret</creatorcontrib><creatorcontrib>Persson, Mats</creatorcontrib><creatorcontrib>Kay, Bruce D.</creatorcontrib><title>Quantum mechanical study of H(g)+Cl–Au(111): Eley–Rideal mechanism</title><title>The Journal of chemical physics</title><description>Beams of atomic hydrogen are known to react with halogens adsorbed on metal surfaces, and an Eley–Rideal mechanism has been suggested. The collinear reaction of gas phase H with Cl atoms adsorbed on an Au(111) surface is explored using time dependent quantum techniques. Probabilities for reaction and reflection are computed as a function of incident H energy and Cl–metal vibrational state. The time evolution is examined and a long lived intermediate is found to exist in which the Cl is bound to both the H and the metal. The probability for Eley–Rideal reaction is found to be small, on the order of a few to several percent, due primarily to the mass mismatch. The vibrational distribution of the product HCl and the temperature dependence of the reaction probability are in agreement with experiment.</description><subject>400201 - Chemical & Physicochemical Properties</subject><subject>665300 - Interactions Between Beams & Condensed Matter- (1992-)</subject><subject>ADSORPTION</subject><subject>ATOM COLLISIONS</subject><subject>CATALYSIS</subject><subject>CHEMICAL COMPOSITION</subject><subject>CHEMICAL REACTIONS</subject><subject>CHLORINE</subject><subject>COLLISIONS</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>CRYSTALS</subject><subject>ELEMENTS</subject><subject>ENERGY DEPENDENCE</subject><subject>GOLD</subject><subject>HALOGENS</subject><subject>HETEROGENEOUS CATALYSIS</subject><subject>HYDROGEN</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>METALS</subject><subject>MONOCRYSTALS</subject><subject>NONMETALS</subject><subject>SORPTION</subject><subject>TEMPERATURE DEPENDENCE</subject><subject>TRANSITION ELEMENTS</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1994</creationdate><recordtype>article</recordtype><recordid>eNotkN1KxDAQhYMoWFfBRyhedZGuM02bNN4tZdcVFkTR6xCTVCv9kaa96N2-g2_okxjpXgzDcL45HA4h1wgrBEbvcJUylrPkhAQIuYg5E3BKAoAEY8GAnZML574AAHmSBmT7PKp2GJuwsfpTtZVWdeiG0UxhV4a76GN5W9S_h5_1GCHi8j7c1Hby90tlrCePT665JGelqp29Ou4FedtuXotdvH96eCzW-1jTBIY4y4QoecKs9aM0iEwhz_MMQRnlFaMMltqIVFDFBGprUg3vNhWMKppzSxfkZvbt3FBJp6vBJ9Bd21o9yAyAp8g9FM2Q7jvnelvK775qVD9JBPlfkkQ5l0T_AIm2WI4</recordid><startdate>19940515</startdate><enddate>19940515</enddate><creator>Jackson, Bret</creator><creator>Persson, Mats</creator><creator>Kay, Bruce D.</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19940515</creationdate><title>Quantum mechanical study of H(g)+Cl–Au(111): Eley–Rideal mechanism</title><author>Jackson, Bret ; Persson, Mats ; Kay, Bruce D.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c320t-5599f726ee26eac095a1788510ada9f7dad1fcd9493a691ced4c0be4963a387e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1994</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>665300 - Interactions Between Beams & Condensed Matter- (1992-)</topic><topic>ADSORPTION</topic><topic>ATOM COLLISIONS</topic><topic>CATALYSIS</topic><topic>CHEMICAL COMPOSITION</topic><topic>CHEMICAL REACTIONS</topic><topic>CHLORINE</topic><topic>COLLISIONS</topic><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>CRYSTALS</topic><topic>ELEMENTS</topic><topic>ENERGY DEPENDENCE</topic><topic>GOLD</topic><topic>HALOGENS</topic><topic>HETEROGENEOUS CATALYSIS</topic><topic>HYDROGEN</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>METALS</topic><topic>MONOCRYSTALS</topic><topic>NONMETALS</topic><topic>SORPTION</topic><topic>TEMPERATURE DEPENDENCE</topic><topic>TRANSITION ELEMENTS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jackson, Bret</creatorcontrib><creatorcontrib>Persson, Mats</creatorcontrib><creatorcontrib>Kay, Bruce D.</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jackson, Bret</au><au>Persson, Mats</au><au>Kay, Bruce D.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum mechanical study of H(g)+Cl–Au(111): Eley–Rideal mechanism</atitle><jtitle>The Journal of chemical physics</jtitle><date>1994-05-15</date><risdate>1994</risdate><volume>100</volume><issue>10</issue><spage>7687</spage><epage>7695</epage><pages>7687-7695</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Beams of atomic hydrogen are known to react with halogens adsorbed on metal surfaces, and an Eley–Rideal mechanism has been suggested. The collinear reaction of gas phase H with Cl atoms adsorbed on an Au(111) surface is explored using time dependent quantum techniques. Probabilities for reaction and reflection are computed as a function of incident H energy and Cl–metal vibrational state. The time evolution is examined and a long lived intermediate is found to exist in which the Cl is bound to both the H and the metal. The probability for Eley–Rideal reaction is found to be small, on the order of a few to several percent, due primarily to the mass mismatch. The vibrational distribution of the product HCl and the temperature dependence of the reaction probability are in agreement with experiment.</abstract><cop>United States</cop><doi>10.1063/1.466862</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 1994-05, Vol.100 (10), p.7687-7695 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_osti_scitechconnect_5007417 |
| source | AIP Digital Archive |
| subjects | 400201 - Chemical & Physicochemical Properties 665300 - Interactions Between Beams & Condensed Matter- (1992-) ADSORPTION ATOM COLLISIONS CATALYSIS CHEMICAL COMPOSITION CHEMICAL REACTIONS CHLORINE COLLISIONS CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY CRYSTALS ELEMENTS ENERGY DEPENDENCE GOLD HALOGENS HETEROGENEOUS CATALYSIS HYDROGEN INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY METALS MONOCRYSTALS NONMETALS SORPTION TEMPERATURE DEPENDENCE TRANSITION ELEMENTS |
| title | Quantum mechanical study of H(g)+Cl–Au(111): Eley–Rideal mechanism |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-09T08%3A36%3A12IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Quantum%20mechanical%20study%20of%20H(g)+Cl%E2%80%93Au(111):%20Eley%E2%80%93Rideal%20mechanism&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Jackson,%20Bret&rft.date=1994-05-15&rft.volume=100&rft.issue=10&rft.spage=7687&rft.epage=7695&rft.pages=7687-7695&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.466862&rft_dat=%3Ccrossref_osti_%3E10_1063_1_466862%3C/crossref_osti_%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 |