Water adsorption on O(2x2)/Ru(0001) from STM experiments andfirst-principles calculations

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We present a combined theoretical and experimental study of water adsorption on Ru(0001) pre-covered with 0.25 monolayers (ML) of oxygen forming a (2 x 2) structure. Several structures were analyzed by means of Density Functional Theory calculations for which STM simulations were performed and compared with experimental data. Up to 0.25 monolayers the molecules bind to the exposed Ru atoms of the 2 x 2 unit cell via the lone pair orbitals. The molecular plane is almost parallel to the surface with its H atoms pointing towards the chemisorbed O atoms of the 2 x 2 unit cell forming hydrogen ... continued below

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Cabrera-Sanfelix, P.; Sanchez-Portal, D.; Mugarza, A.; Shimizu,T.K.; Salmeron, M. & Arnau, A. October 15, 2007.

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We present a combined theoretical and experimental study of water adsorption on Ru(0001) pre-covered with 0.25 monolayers (ML) of oxygen forming a (2 x 2) structure. Several structures were analyzed by means of Density Functional Theory calculations for which STM simulations were performed and compared with experimental data. Up to 0.25 monolayers the molecules bind to the exposed Ru atoms of the 2 x 2 unit cell via the lone pair orbitals. The molecular plane is almost parallel to the surface with its H atoms pointing towards the chemisorbed O atoms of the 2 x 2 unit cell forming hydrogen bonds. The existence of these additional hydrogen bonds increases the adsorption energy of the water molecule to approximately 616 meV, which is {approx}220 meV more stable than on the clean Ru(0001) surface with a similar configuration. The binding energy shows only a weak dependence on water coverage, with a shallow minimum for a row structure at 0.125 ML. This is consistent with the STM experiments that show a tendency of the molecules to form linear rows at intermediate coverage. Our calculations also suggest the possible formation of water dimers near 0.25 ML.

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  • Journal Name: Physical Review B; Journal Volume: 76; Related Information: Journal Publication Date: 2007

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  • Report No.: LBNL--63621
  • Grant Number: DE-AC02-05CH11231
  • DOI: 10.1103/PhysRevB.76.205438 | External Link
  • Office of Scientific & Technical Information Report Number: 925599
  • Archival Resource Key: ark:/67531/metadc894681

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  • October 15, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Oct. 31, 2016, 3:59 p.m.

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Cabrera-Sanfelix, P.; Sanchez-Portal, D.; Mugarza, A.; Shimizu,T.K.; Salmeron, M. & Arnau, A. Water adsorption on O(2x2)/Ru(0001) from STM experiments andfirst-principles calculations, article, October 15, 2007; United States. (digital.library.unt.edu/ark:/67531/metadc894681/: accessed December 13, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.