Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001)

Using density-functional theory we found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of water on Ru(0001), the transition between these two behaviors occurring at ∼0.2 ML. The key factor that determines this transition is the adso...

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Detalles Bibliográficos
Autores: Cabrera-Sanfélix, Pepa, Arnau, Andrés, Mugarza, Aitor, Shimizu, Tomoko K., Salmerón, Miquel, Sánchez-Portal, Daniel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2008
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/224308
Acceso en línea:http://hdl.handle.net/10261/224308
Access Level:acceso abierto
Descripción
Sumario:Using density-functional theory we found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of water on Ru(0001), the transition between these two behaviors occurring at ∼0.2 ML. The key factor that determines this transition is the adsorption energy of the reaction products, OH in particular. The chemistry of this coadsorbed system is dictated by the effective coordination of the Ru atoms that participate in the bonding of the different species. In particular, we observed that a low coverage of oxygen increases the adsorption energy of the OH fraction on the Ru surface. This surprising extra stabilization of the OH with the coadsorption of oxygen can be understood in the context of the metallic bonding and could well correspond to a general trend for the coadsorption of electronegative species on metallic surfaces.

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