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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • X. Q. Shi
  • W. H. Wang
  • S. Y. Wang
  • N. Lin
  • M. A. Van Hove

Detail(s)

Original languageEnglish
Pages (from-to)50-54
Journal / PublicationCatalysis Today
Volume177
Issue number1
Publication statusPublished - 22 Nov 2011

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. © 2011 Elsevier B.V. All rights reserved.

Research Area(s)

  • Catalysis, DFT, Interfaces, STM, Surfaces

Citation Format(s)

Thermally activated transformation of the adsorption configurations of a complex molecule on a Cu(1 1 1) surface. / Shi, X. Q.; Wang, W. H.; Wang, S. Y. et al.

In: Catalysis Today, Vol. 177, No. 1, 22.11.2011, p. 50-54.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review