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Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations

Michaelides, A; Alavi, A; King, DA; (2004) Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations. PHYS REV B , 69 (11) , Article 113404. 10.1103/PhysRevB.69.113404.

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Abstract

Density-functional theory has been used to perform a systematic study of (intact) H2O bilayer and (dissociated) H2O-OH-H overlayer adsorption on hexagonal 3d, 4d, and 5d transition- and noble-metal surfaces. Through careful decompositions of the H2O 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 H2O dissociation energy in the bilayers is controlled by the OH-metal bond strength in the dissociated overlayers.

Type: Article
Title: Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
DOI: 10.1103/PhysRevB.69.113404
Keywords: WATER, RU(0001)
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/167391
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