Journal ArticleDOI
First-principles study of water on copper and noble metal (110) surfaces
Jun Ren,Sheng Meng +1 more
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Water structure and dissociation kinetics on a model open metal surface: Cu(110) has been investigated in detail based on first-principles electronic structure calculations as discussed by the authors, revealing that water adsorbs molecularly, with a high tendency for diffusion and/or desorption rather than dissociation on clean surfaces at low temperature.Abstract:
Water structure and dissociation kinetics on a model open metal surface: Cu(110), has been investigated in detail based on first-principles electronic structure calculations. We revealed that in both monomer and overlayer forms, water adsorbs molecularly, with a high tendency for diffusion and/or desorption rather than dissociation on clean surfaces at low temperature. Studying water on other noble metal (110) surfaces confirms that Cu(110) is the borderline between intact and dissociative water adsorption, differing in energy by only 0.08 eV. This may lead to promising applications in hydrogen generation and fuel cells.read more
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Water adsorption and the wetting of metal surfaces
Andrew Hodgson,Sam Haq +1 more
TL;DR: Water adsorption at metal surfaces is governed by a subtle balance between water-water hydrogen bonding and water-metal interactions, which together determine the stability of the water structures formed as discussed by the authors.
Journal ArticleDOI
A one-dimensional ice structure built from pentagons
TL;DR: In this article, it was shown that 1-nm-wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face-sharing arrangement of water pentagons.
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Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
TL;DR: It is found that that chemisorbed hydroxyl-methylene (CH-OH) is the key intermediate determining the selectivity for methane over methanol.
Journal Article
A one-dimensional ice structure built from pentagons
TL;DR: It is shown, through a combination of scanning tunnelling microscopy, infrared spectroscopy and density-functional theory, that about 1-nm-wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face-sharing arrangement of water pentagons.
Journal ArticleDOI
Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces
TL;DR: A first-principles quality high-dimensional neural network potential built from dispersion-corrected density functional theory data in molecular dynamics simulations is used to investigate water-copper interfaces as a prototypical case and finds that in general the copper-water interaction is rather weak.