Theoretical analysis of reactivity on Pt(1 1 1) and Pt–Pd(1 1 1) alloys
The reactivity of Pt–Pd alloy surfaces towards the oxygen reduction reaction is studied as a function of the alloy overall composition and surface atomic distribution and compared to that on pure Pt surfaces. The systems include Pd and Pt monolayers on various substrates and Pt 3Pd, PtPd and PtPd 3...
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| Veröffentlicht in: | Surface science 2007-11, Vol.601 (21), p.4786-4792 |
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| creator | Calvo, Sergio R. Balbuena, Perla B. |
| description | The reactivity of Pt–Pd alloy surfaces towards the oxygen reduction reaction is studied as a function of the alloy overall composition and surface atomic distribution and compared to that on pure Pt surfaces. The systems include Pd and Pt monolayers on various substrates and Pt
3Pd, PtPd and PtPd
3 surfaces of ordered alloys. Reactivity is evaluated on the basis of the adsorption strength of oxygenated compounds which are intermediate species of the four-electron oxygen reduction reaction, separating the effect of the first electron–proton transfer from that of the three last electron–proton transfer steps. None of the alloys are found to provide better sites than those of pure Pt both for O
2 dissociation and for the reduction of O and OH to water; with the skin surfaces being the closest to pure Pt. The results are discussed in relation to those found in 10-atom clusters of similar compositions and to experiments. |
| doi_str_mv | 10.1016/j.susc.2007.07.024 |
| format | Article |
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3Pd, PtPd and PtPd
3 surfaces of ordered alloys. Reactivity is evaluated on the basis of the adsorption strength of oxygenated compounds which are intermediate species of the four-electron oxygen reduction reaction, separating the effect of the first electron–proton transfer from that of the three last electron–proton transfer steps. None of the alloys are found to provide better sites than those of pure Pt both for O
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3Pd, PtPd and PtPd
3 surfaces of ordered alloys. Reactivity is evaluated on the basis of the adsorption strength of oxygenated compounds which are intermediate species of the four-electron oxygen reduction reaction, separating the effect of the first electron–proton transfer from that of the three last electron–proton transfer steps. None of the alloys are found to provide better sites than those of pure Pt both for O
2 dissociation and for the reduction of O and OH to water; with the skin surfaces being the closest to pure Pt. The results are discussed in relation to those found in 10-atom clusters of similar compositions and to experiments.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Density functional calculations</subject><subject>Exact sciences and technology</subject><subject>Models of surface chemical reactions</subject><subject>Physics</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNp9kM1KAzEQx4MoWKsv4Gkvih52zcdmswtepPhRKNhDPYc0O8GU7aYm28LefAff0CcxS4venBkYZvjNDPNH6JLgjGBS3K2ysA06oxiLbAiaH6ERKUWVUsHLYzTCmFVpgWl5is5CWOFoecVHaLp4B-ehs1o1iWpV0wcbEmcSD0p3dme7PnFtMu9uSBL9NjJ1rL4_v-b1b6tpXB_O0YlRTYCLQx6jt6fHxeQlnb0-TycPs1TnVHSpwEtW40rnmEC95LAUnAmjTUloTllRVgQMoRw01QwM47rWBc9VfLLCmOSYjdH1fu_Gu48thE6ubdDQNKoFtw2SEcxKUuQRpHtQexeCByM33q6V7yXBclBNruSgmhxUk0PQYejqsF2FKInxqtU2_E1WlPCiEJG733MQX91Z8DJoC62G2nrQnayd_e_MDyA0gFc</recordid><startdate>20071101</startdate><enddate>20071101</enddate><creator>Calvo, Sergio R.</creator><creator>Balbuena, Perla B.</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20071101</creationdate><title>Theoretical analysis of reactivity on Pt(1 1 1) and Pt–Pd(1 1 1) alloys</title><author>Calvo, Sergio R. ; Balbuena, Perla B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c427t-70b3d09c401edb5eb7537fcf8124236891ef125ec2c3ef35cdc654a0169001403</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Density functional calculations</topic><topic>Exact sciences and technology</topic><topic>Models of surface chemical reactions</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Calvo, Sergio R.</creatorcontrib><creatorcontrib>Balbuena, Perla B.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Calvo, Sergio R.</au><au>Balbuena, Perla B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical analysis of reactivity on Pt(1 1 1) and Pt–Pd(1 1 1) alloys</atitle><jtitle>Surface science</jtitle><date>2007-11-01</date><risdate>2007</risdate><volume>601</volume><issue>21</issue><spage>4786</spage><epage>4792</epage><pages>4786-4792</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><coden>SUSCAS</coden><abstract>The reactivity of Pt–Pd alloy surfaces towards the oxygen reduction reaction is studied as a function of the alloy overall composition and surface atomic distribution and compared to that on pure Pt surfaces. The systems include Pd and Pt monolayers on various substrates and Pt
3Pd, PtPd and PtPd
3 surfaces of ordered alloys. Reactivity is evaluated on the basis of the adsorption strength of oxygenated compounds which are intermediate species of the four-electron oxygen reduction reaction, separating the effect of the first electron–proton transfer from that of the three last electron–proton transfer steps. None of the alloys are found to provide better sites than those of pure Pt both for O
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| ispartof | Surface science, 2007-11, Vol.601 (21), p.4786-4792 |
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| language | eng |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Density functional calculations Exact sciences and technology Models of surface chemical reactions Physics |
| title | Theoretical analysis of reactivity on Pt(1 1 1) and Pt–Pd(1 1 1) alloys |
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