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Different Surface Chemistries of Water on Ru{0001}: From Monomer Adsorption to Partially Dissociated Bilayers
Abstract
Density functional theory has been used to perform a comparative theoretical study of the adsorption and dissociation of H(2)O monomers and icelike bilayers on Ru[0001]. H(2)O monomers bind preferentially at atop sites with an adsorption energy of approximately 0.4 eV/H(2)O. The main bonding interaction is through the H(2)O 1b(1) molecular orbital which mixes with Ru d(z)2 states. The lower-lying set of H(2)O molecules in an intact H(2)O bilayer bond in a similar fashion; the high-lying H(2)O molecules, however, do not bond directly with the surface, rather they are held in place through H bonding. The H(2)O adsorption energy in intact bilayers is approximately 0.6 eV/H(2)O and we estimate that H bonding accounts for approximately 70% of this. In agreement with Feibelman (Science 2002, 295, 99) we find that a partially dissociated OH + H(2)O overlayer is energetically favored over pure intact H(2)O bilayers on the surface. The barrier for the dissociation of a chemisorbed H(2)O monomer is 0.8 eV, whereas the barrier to dissociate a H(2)O incorporated in a bilayer is just 0.5 eV.
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Metadata
- Authors
- Michaelides, A., Alavi, A., & King, D. A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-02-08
- Volume
- 125
- Issue
- 9
- Pages
- 2746-2755
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2169084085
- Cited by
- 244
- References
- 0
- FWCI
- 11.53
- Type
- journal article
- Language
- en
- Open access
- closed
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- Michaelides, A., Alavi, A., & King, D. A. (2003). Different Surface Chemistries of Water on Ru{0001}: From Monomer Adsorption to Partially Dissociated Bilayers. Journal of the American Chemical Society. https://doi.org/10.1021/ja028855u
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