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Water and ammonia on Cu{110}: comparative structure and bonding.

Authors
  • Jones, Glenn1
  • Jenkins, Stephen J
  • 1 Johnson Matthey Technology Centre, Blounts Court Road, Sonning Common, Reading RG4 9NH, UK.
Type
Published Article
Journal
Physical Chemistry Chemical Physics
Publisher
The Royal Society of Chemistry
Publication Date
Apr 07, 2013
Volume
15
Issue
13
Pages
4785–4798
Identifiers
DOI: 10.1039/c3cp42658k
PMID: 23435594
Source
Medline
License
Unknown

Abstract

Water and ammonia are arguably the two most important inorganic molecular species in the modern world, and their interaction with metal surfaces is key to unlocking their further potential in a number of spheres. In this comparative study, conducted on the Cu{110} substrate, we present results from first-principles density functional theory that highlight the similarities and differences between these chemical cousins. We find that ammonia is less likely than water to undergo thermally induced partial dissociation, although we nevertheless identify the most likely product of electron-stimulated or defect-induced dissociation to be a surface amino species. We predict that ammonia, like water, will adopt a bilayer structure at high coverage, but that unlike water the net intermolecular interaction will be repulsive, despite the formation of a weak hydrogen-bonded network. Furthermore, we suggest that coadsorption of water and ammonia can give rise to an intimately mixed overlayer in which ammonia molecules are bound directly to the surface whilst water molecules are attached only via hydrogen bonds from below.

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