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

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Using density-functional theory they 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 M). 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, they observed that a low coverage of oxygen increases the adsorption energy of the OH fraction on ... continued below

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Cabrera-Sanfelix, Pepa; Arnau, Andres; Mugarza, Aitor; Shimizu, Tomoko K.; Salmeron, Miquel & Sánchez-Portal, Daniel October 15, 2008.

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Using density-functional theory they 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 M). 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, they 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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  • Journal Name: Physical Review B

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  • Report No.: LBNL-1395E
  • Grant Number: DE-AC02-05CH11231
  • DOI: 10.1103/PhysRevB.78.155438 | External Link
  • Office of Scientific & Technical Information Report Number: 946152
  • Archival Resource Key: ark:/67531/metadc901916

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  • October 15, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Oct. 2, 2017, 5:03 p.m.

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Cabrera-Sanfelix, Pepa; Arnau, Andres; Mugarza, Aitor; Shimizu, Tomoko K.; Salmeron, Miquel & Sánchez-Portal, Daniel. Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001), article, October 15, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc901916/: accessed October 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.