Monitoring the interaction of adsorbates on metal surfaces by surface site engineering: the case of ethoxy on Cu, Pd, Ag and Au regular and stepped surfaces

Literature Information

Publication Date 2010-04-27
DOI 10.1039/C000405G
Impact Factor 3.676
Authors

Mercé Boronat, Avelino Corma, Francesc Illas


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Abstract

The interaction of ethoxy with the (111), (100), (511) and (310) surfaces of Cu, Pd, Ag and Au has been studied by means of periodic density functional calculations with the main aim to investigate, in a systematic way, the effect of the coordination number of surface metal atoms directly interacting with the adsorbate on the adsorption properties. The geometry of the adsorbed molecule is only slightly affected by the type of surface but the adsorption energy may change up to 40% on going from the (111) surface with atoms with coordination number of 9 to the (310) one where the coordination number decreases to 6. Analysis of the work function of the different surfaces and of the charge density reveals that the enhancement of the interaction is not due to variations in the charge transfer. However, a well defined trend between the interaction energy and the coordination number is clearly observed which is interpreted in terms of the d-band center model. These results strongly suggest that it is possible to tune the interaction energy by surface engineering.

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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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