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- W2000692752 abstract "Density-functional theory has been used to perform a systematic study of (intact) ${mathrm{H}}_{2}mathrm{O}$ bilayer and (dissociated) ${mathrm{H}}_{2}mathrm{O}ensuremath{-}mathrm{O}mathrm{H}ensuremath{-}mathrm{H}$ overlayer adsorption on hexagonal $3d,$ $4d,$ and $5d$ transition- and noble-metal surfaces. Through careful decompositions of the ${mathrm{H}}_{2}mathrm{O}$ adsorption energies, we find that variations in the relative stability of intact bilayers and dissociated overlayers depend mainly on variations in adsorbate-substrate bonding, and not on variations in H bonding as previously assumed. Further, we show that the ${mathrm{H}}_{2}mathrm{O}$ dissociation energy in the bilayers is controlled by the OH-metal bond strength in the dissociated overlayers." @default.
- W2000692752 created "2016-06-24" @default.
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- W2000692752 date "2004-03-19" @default.
- W2000692752 modified "2023-10-16" @default.
- W2000692752 title "Insight into<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mi mathvariant=normal>O</mml:mi></mml:math>-ice adsorption and dissociation on metal surfaces from first-principles simulations" @default.
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- W2000692752 doi "https://doi.org/10.1103/physrevb.69.113404" @default.
- W2000692752 hasPublicationYear "2004" @default.
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