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

Literature Information

Publication Date 2013-02-04
DOI 10.1039/C3CP42658K
Impact Factor 3.676
Authors

Stephen J. Jenkins


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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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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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