Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations.
PHYS REV B
, Article 113404. 10.1103/PhysRevB.69.113404.
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.
|Title:||Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology|
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