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Thermally activated transformation of the adsorption configurations of a complex molecule on a Cu(1 1 1) surface

Paper ID Volume ID Publish Year Pages File Format Full-Text
55669 47061 2011 5 PDF Available
Title
Thermally activated transformation of the adsorption configurations of a complex molecule on a Cu(1 1 1) surface
Abstract

Temperature-dependent transformations of the adsorption configuration of a molecule containing 2,2′:6′,2″-terpyridine (terpy) end-groups on a flat Cu(1 1 1) surface are studied by a combination of scanning tunneling microscopy (STM) experiments and density functional theory (DFT) calculations. Several quite different adsorption configurations are detected for the terpy end-group, including flat physisorption, distorted chemisorption through N–Cu bonds, and H-dissociative chemisorption through N–Cu and C–Cu bonds. These illustrate and explore various bonding modes of molecules at surfaces, which also imply a greater richness of reaction pathways, both of which are of central importance in a wide variety of heterogeneous catalytic processes on metal catalysts. As deposited on the cold substrate (near 77 K), the molecules are preferably chemisorbed on the surface through N–Cu bonds. With increasing annealing temperature, the molecules are converted to a physisorption configuration at and above 300 K, and above 370 K a small fraction of molecules undergoes dehydrogenation and chemisorb on the surface through N–Cu and C–Cu bonds. The present study demonstrates that the combination of STM measurements and DFT calculations is very effective for probing the atomic details of molecular adsorption configurations on surfaces.

Graphical abstractFlat physisorption (C-IV), distorted chemisorption (C-II), and H-dissociative chemisorption (C-V).Figure optionsDownload full-size imageDownload high-quality image (194 K)Download as PowerPoint slideHighlights► Complex molecules adsorbed on surfaces are investigated by STM and DFT. ► We identify five adsorption configurations, depending on preparation. ► These are explained in terms of combinations of physisorption and chemisorption. ► They illustrate the richness of possible reaction pathways in catalysis.

Keywords
Surfaces; Interfaces; Catalysis; STM; DFT
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 177, Issue 1, 22 November 2011, Pages 50–54
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
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Price was $35.95
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Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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