Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold
Using density functional theory calculations, we report on the adsorption of methylamine on gold and compare its adsorption to a selection of alkylamines, methanol and methanethiol. On the (111) surface, the amines, thiol and alcohol bind in the ontop site with a preference over hollow and bridge si...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2013-04, Vol.15 (13), p.4707-4714 |
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| creator | LEWOCZKO, April D BELBRUNO, Joseph J |
| description | Using density functional theory calculations, we report on the adsorption of methylamine on gold and compare its adsorption to a selection of alkylamines, methanol and methanethiol. On the (111) surface, the amines, thiol and alcohol bind in the ontop site with a preference over hollow and bridge sites of 0.3 eV, 0.2 eV and 0.1 eV for methylamine, methanethiol and methanol, respectively. The effect of steps is considered on the (211) surface of gold and we find that methylamine adsorbs 0.2 eV more strongly in the step ontop site of the surface than on the (111) surface. For oxygen atom pre-coverages of 0.04-0.25 ML on the (111) surface, we find cooperative adsorption of amines and oxygen atoms. The energetic costs of adsorbate tilt from the surface normal and of rotation about the gold-heteroatom bond are compared among the studied surfaces and conditions. |
| doi_str_mv | 10.1039/c3cp44471f |
| format | Article |
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On the (111) surface, the amines, thiol and alcohol bind in the ontop site with a preference over hollow and bridge sites of 0.3 eV, 0.2 eV and 0.1 eV for methylamine, methanethiol and methanol, respectively. The effect of steps is considered on the (211) surface of gold and we find that methylamine adsorbs 0.2 eV more strongly in the step ontop site of the surface than on the (111) surface. For oxygen atom pre-coverages of 0.04-0.25 ML on the (111) surface, we find cooperative adsorption of amines and oxygen atoms. The energetic costs of adsorbate tilt from the surface normal and of rotation about the gold-heteroatom bond are compared among the studied surfaces and conditions.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c3cp44471f</identifier><identifier>PMID: 23423498</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Adsorption ; Alkylamines ; Amines ; Chemistry ; Density functional theory ; Exact sciences and technology ; General and physical chemistry ; Gold ; Gold - chemistry ; Methyl alcohol ; Methylamines - chemistry ; Oxygen - chemistry ; Oxygen atoms ; Quantum Theory ; Surface chemistry ; Surface physical chemistry ; Surface Properties</subject><ispartof>Physical chemistry chemical physics : PCCP, 2013-04, Vol.15 (13), p.4707-4714</ispartof><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c309t-2be06c7471b4f22e8fc6e9b4afdc7ab935df9eb8d239e972ba12ab4a060c8143</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27153650$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/23423498$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>LEWOCZKO, April D</creatorcontrib><creatorcontrib>BELBRUNO, Joseph J</creatorcontrib><title>Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Using density functional theory calculations, we report on the adsorption of methylamine on gold and compare its adsorption to a selection of alkylamines, methanol and methanethiol. 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The energetic costs of adsorbate tilt from the surface normal and of rotation about the gold-heteroatom bond are compared among the studied surfaces and conditions.</description><subject>Adsorption</subject><subject>Alkylamines</subject><subject>Amines</subject><subject>Chemistry</subject><subject>Density functional theory</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Gold</subject><subject>Gold - chemistry</subject><subject>Methyl alcohol</subject><subject>Methylamines - chemistry</subject><subject>Oxygen - chemistry</subject><subject>Oxygen atoms</subject><subject>Quantum Theory</subject><subject>Surface chemistry</subject><subject>Surface physical chemistry</subject><subject>Surface Properties</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqNkEtLw0AQgBdRbK1e_AGyF0GE6L6yyR6l-CgUvPTgLWw2s20kycbdVOy_d2trvQoDM8N8MwwfQpeU3FHC1b3hphdCZNQeoTEVkieK5OL4UGdyhM5CeCeE0JTyUzRiXMRQ-Ri9zdpemwE7i8PaW20AhwH6gHVXYfe1WUKHew-JcZ_g9RKw6_CwAqyr4Hw_1LGNqy0Mq02j27r7AZauqc7RidVNgIt9nqDF0-Ni-pLMX59n04d5YjhRQ8JKINJk8flSWMYgt0aCKoW2lcl0qXhaWQVlXjGuQGWs1JTpOCaSmJwKPkE3u7O9dx9rCEPR1sFA0-gO3DoUlDPOhJSM_gPd2onKsoje7lDjXQgebNH7utV-U1BSbJ0Xf84jfLW_uy5bqA7or-QIXO8BHYxurNedqcMfl9GUy5Twb7qIidE</recordid><startdate>20130407</startdate><enddate>20130407</enddate><creator>LEWOCZKO, April D</creator><creator>BELBRUNO, Joseph J</creator><general>Royal Society of Chemistry</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20130407</creationdate><title>Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold</title><author>LEWOCZKO, April D ; BELBRUNO, Joseph J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c309t-2be06c7471b4f22e8fc6e9b4afdc7ab935df9eb8d239e972ba12ab4a060c8143</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Adsorption</topic><topic>Alkylamines</topic><topic>Amines</topic><topic>Chemistry</topic><topic>Density functional theory</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><topic>Gold</topic><topic>Gold - chemistry</topic><topic>Methyl alcohol</topic><topic>Methylamines - chemistry</topic><topic>Oxygen - chemistry</topic><topic>Oxygen atoms</topic><topic>Quantum Theory</topic><topic>Surface chemistry</topic><topic>Surface physical chemistry</topic><topic>Surface Properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>LEWOCZKO, April D</creatorcontrib><creatorcontrib>BELBRUNO, Joseph J</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>LEWOCZKO, April D</au><au>BELBRUNO, Joseph J</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2013-04-07</date><risdate>2013</risdate><volume>15</volume><issue>13</issue><spage>4707</spage><epage>4714</epage><pages>4707-4714</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Using density functional theory calculations, we report on the adsorption of methylamine on gold and compare its adsorption to a selection of alkylamines, methanol and methanethiol. 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| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2013-04, Vol.15 (13), p.4707-4714 |
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| language | eng |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Adsorption Alkylamines Amines Chemistry Density functional theory Exact sciences and technology General and physical chemistry Gold Gold - chemistry Methyl alcohol Methylamines - chemistry Oxygen - chemistry Oxygen atoms Quantum Theory Surface chemistry Surface physical chemistry Surface Properties |
| title | Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold |
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