Bonding structure, dehydrogenation, and dimerization of 1,3-C 6H4 from decomposition of 1,3-C6H 4I2 on Cu(100)

Yung Hsuan Liao, Yi Shiue Lin, Tz Shiuan Wu, Shu Kuan Lin, Jong-Liang Lin, Liang Jen Fan, Yaw Wen Yang, Jiing Chyuan Lin

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Temperature-programmed reaction/desorption, Auger electron spectroscopy, X-ray photoelectron spectroscopy, and near-edge X-ray absorption fine structure in combination of calculations based on density functional theory have been employed to investigate adsorption and reaction of 1,3-C6H 4I2 on Cu(100). At 100 K, the surface species after 1,3-C6H4I2 adsorption are found to be 1,3-C6H4I2, C6H4I, and 1,3-C6H4. The formation of these adsorbates is dependent on the adsorption sites of 1,3-C6H4I2. 1,3-C6H4I2 adsorbed with the ring at a hollow site and parallel to the surface is predicted to be unstable and preferentially leads to C-I bond dissociation. 1,3-C6H4, the intermediate from 1,3-C6H4I2 decomposition, has a tilted adsorption geometry with a distorted ring. H2 is the only reaction product observed after 550 K in the 1,3-C6H4I2 decomposition on Cu(100), with all of the carbon atoms left on the surface. Dimerization of 1,3-C6H4 molecules on Cu(100) has been described computationally, showing an activated and exothermic process. With the theoretically obtained activation energy of 28.2 kcal/mol and estimated surface coverages, coupling of 1,3-C6H4 can occur by second-order kinetics before H2 evolution. Dimerization of 1,3-C 6H4 on Cu(100) shows a different intermolecular interaction behavior from those of 1,2-C6H4 and 1,4-C 6H4 on copper single crystal surfaces.

Original languageEnglish
Pages (from-to)23428-23434
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number47
DOIs
Publication statusPublished - 2011 Dec 1

Fingerprint

Dimerization
Dehydrogenation
dehydrogenation
dimerization
Decomposition
decomposition
Adsorption
adsorption
Single crystal surfaces
rings
X ray absorption
Auger electron spectroscopy
Adsorbates
Reaction products
crystal surfaces
reaction products
Auger spectroscopy
Density functional theory
electron spectroscopy
Copper

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Liao, Yung Hsuan ; Lin, Yi Shiue ; Wu, Tz Shiuan ; Lin, Shu Kuan ; Lin, Jong-Liang ; Fan, Liang Jen ; Yang, Yaw Wen ; Lin, Jiing Chyuan. / Bonding structure, dehydrogenation, and dimerization of 1,3-C 6H4 from decomposition of 1,3-C6H 4I2 on Cu(100). In: Journal of Physical Chemistry C. 2011 ; Vol. 115, No. 47. pp. 23428-23434.
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title = "Bonding structure, dehydrogenation, and dimerization of 1,3-C 6H4 from decomposition of 1,3-C6H 4I2 on Cu(100)",
abstract = "Temperature-programmed reaction/desorption, Auger electron spectroscopy, X-ray photoelectron spectroscopy, and near-edge X-ray absorption fine structure in combination of calculations based on density functional theory have been employed to investigate adsorption and reaction of 1,3-C6H 4I2 on Cu(100). At 100 K, the surface species after 1,3-C6H4I2 adsorption are found to be 1,3-C6H4I2, C6H4I, and 1,3-C6H4. The formation of these adsorbates is dependent on the adsorption sites of 1,3-C6H4I2. 1,3-C6H4I2 adsorbed with the ring at a hollow site and parallel to the surface is predicted to be unstable and preferentially leads to C-I bond dissociation. 1,3-C6H4, the intermediate from 1,3-C6H4I2 decomposition, has a tilted adsorption geometry with a distorted ring. H2 is the only reaction product observed after 550 K in the 1,3-C6H4I2 decomposition on Cu(100), with all of the carbon atoms left on the surface. Dimerization of 1,3-C6H4 molecules on Cu(100) has been described computationally, showing an activated and exothermic process. With the theoretically obtained activation energy of 28.2 kcal/mol and estimated surface coverages, coupling of 1,3-C6H4 can occur by second-order kinetics before H2 evolution. Dimerization of 1,3-C 6H4 on Cu(100) shows a different intermolecular interaction behavior from those of 1,2-C6H4 and 1,4-C 6H4 on copper single crystal surfaces.",
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Bonding structure, dehydrogenation, and dimerization of 1,3-C 6H4 from decomposition of 1,3-C6H 4I2 on Cu(100). / Liao, Yung Hsuan; Lin, Yi Shiue; Wu, Tz Shiuan; Lin, Shu Kuan; Lin, Jong-Liang; Fan, Liang Jen; Yang, Yaw Wen; Lin, Jiing Chyuan.

In: Journal of Physical Chemistry C, Vol. 115, No. 47, 01.12.2011, p. 23428-23434.

Research output: Contribution to journalArticle

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T1 - Bonding structure, dehydrogenation, and dimerization of 1,3-C 6H4 from decomposition of 1,3-C6H 4I2 on Cu(100)

AU - Liao, Yung Hsuan

AU - Lin, Yi Shiue

AU - Wu, Tz Shiuan

AU - Lin, Shu Kuan

AU - Lin, Jong-Liang

AU - Fan, Liang Jen

AU - Yang, Yaw Wen

AU - Lin, Jiing Chyuan

PY - 2011/12/1

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AB - Temperature-programmed reaction/desorption, Auger electron spectroscopy, X-ray photoelectron spectroscopy, and near-edge X-ray absorption fine structure in combination of calculations based on density functional theory have been employed to investigate adsorption and reaction of 1,3-C6H 4I2 on Cu(100). At 100 K, the surface species after 1,3-C6H4I2 adsorption are found to be 1,3-C6H4I2, C6H4I, and 1,3-C6H4. The formation of these adsorbates is dependent on the adsorption sites of 1,3-C6H4I2. 1,3-C6H4I2 adsorbed with the ring at a hollow site and parallel to the surface is predicted to be unstable and preferentially leads to C-I bond dissociation. 1,3-C6H4, the intermediate from 1,3-C6H4I2 decomposition, has a tilted adsorption geometry with a distorted ring. H2 is the only reaction product observed after 550 K in the 1,3-C6H4I2 decomposition on Cu(100), with all of the carbon atoms left on the surface. Dimerization of 1,3-C6H4 molecules on Cu(100) has been described computationally, showing an activated and exothermic process. With the theoretically obtained activation energy of 28.2 kcal/mol and estimated surface coverages, coupling of 1,3-C6H4 can occur by second-order kinetics before H2 evolution. Dimerization of 1,3-C 6H4 on Cu(100) shows a different intermolecular interaction behavior from those of 1,2-C6H4 and 1,4-C 6H4 on copper single crystal surfaces.

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