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dc.contributor.author
Santos, Elisabeth  
dc.contributor.author
Lundin, Angelica  
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Poetting, Kay  
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Quaino, Paola Monica  
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Schmickler, Wolfgang  
dc.date.available
2020-04-07T21:08:40Z  
dc.date.issued
2009-06  
dc.identifier.citation
Santos, Elisabeth; Lundin, Angelica; Poetting, Kay; Quaino, Paola Monica; Schmickler, Wolfgang; Model for the electrocatalysis of hydrogen evolution; American Physical Society; Physical Review B; 79; 23; 6-2009; 235436-235436  
dc.identifier.issn
0163-1829  
dc.identifier.uri
http://hdl.handle.net/11336/102230  
dc.description.abstract
We show how a theory for electrocatalysis developed in our group can be combined with density-functional theory in order to obtain free-energy surfaces for electrochemical reactions. The combined theory is applied to the first step in the hydrogen evolution reaction, which is a proton transfer from an electrolyte solution to a metal electrode. Explicit calculations have been performed for five metals: Pt, Au, Ag, Cu, and Cd. In accord with experimental findings we find a high activation energy for Cd, medium values for the coin metals, and on Pt the transfer occurs with little activation. These results are explained in terms of the position of the d band of these metals and their interactions with the hydrogen 1s orbital as the latter passes the Fermi level in the presence of the solvent  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Physical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
HYDROGEN EVOLUTION REACTION  
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ELETROCATALYSTS  
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DENSITY OF STATES  
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D-BAND MODEL  
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Físico-Química, Ciencia de los Polímeros, Electroquímica  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Model for the electrocatalysis of hydrogen evolution  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-04-02T13:24:08Z  
dc.journal.volume
79  
dc.journal.number
23  
dc.journal.pagination
235436-235436  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Maryland  
dc.description.fil
Fil: Santos, Elisabeth. Ulm University; Alemania  
dc.description.fil
Fil: Lundin, Angelica. Ulm University; Alemania  
dc.description.fil
Fil: Poetting, Kay. Ulm University; Alemania  
dc.description.fil
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral; Argentina  
dc.description.fil
Fil: Schmickler, Wolfgang. Ulm University; Alemania  
dc.journal.title
Physical Review B  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevB.79.235436