Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study.
The article presents a study that determines what drives the structure sensitivity observed for the formation of vinyl acetate (VA) on different ensembles of PdAu alloys by using density functional theory. The structure sensitivity for the synthesis of VA on Pd dimers on PdAu surface alloys resulted...
| Publicado en: | Journal of the American Chemical Society Vol. 130; no. 44; pp. 14406 - 14408 |
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| Autores principales: | , |
| Formato: | Artículo |
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American Chemical Society
11/5/2008
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=35419237&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 35419237 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 11/5/2008 vid: 130 iid: 44 pid: 997 pub: American Chemical Society artinfo: ui: 35419237 10.1021/ja805519v ppf: 14406 ppct: 2 formats: tig: atl: Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study. aug: au: García-Mota, Mónica López, Nüria affil: Institute of Chemical Research of Catalonia, ICIQ, Avgda. Palsos Catalans 16, 43007 Tarragona, Spain su: Vinyl acetate Density functionals Alloys Adsorption (Chemistry) sug: subj: Vinyl acetate Density functionals Alloys Adsorption (Chemistry) ab: The article presents a study that determines what drives the structure sensitivity observed for the formation of vinyl acetate (VA) on different ensembles of PdAu alloys by using density functional theory. The structure sensitivity for the synthesis of VA on Pd dimers on PdAu surface alloys resulted to electronic contributions that favor the reaction on the most open surface due to better adsoption and the Pd template stimulates small changes affecting the reaction barrier for the coupling step. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2008 holdings: @attributes: islocal: N |
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