Density functional studies of the adsorption and dissociation of CO 2 molecule on Fe(111) surface

Hui Lung Chen, Hsin Tsung Chen, Jia-Jen Ho

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Spin-polarized density functional theory calculation was carried out to characterize the adsorption and dissociation of CO2 molecule on the Fe(111) surface. It was shown that the barriers for the stepwise CO2 dissociation reaction, CO2(g) →C(a) + 2O (a), are 21.73 kcal/mol (for OC-O bond activation) and 23.87 kcal/mol (for C-O bond activation), and the entire process is 35.73 kcal/mol exothermic. The rate constants for the dissociative adsorption of CO2 have been predicted with variational RRKM theory, and the predicted rate constants, k CO2 (in unit of cm3 molecule-1 s-1), can be represented by the equations 2.12 x 10-8T-0.842 exp(-0.258 kcal mol-1/RT) at T = 100-1000 K. To gain insights into high catalytic activity of the Fe(111) surface, the interaction nature between adsorbate and substrate is also analyzed by the detailed electronic analysis.

Original languageEnglish
Pages (from-to)775-781
Number of pages7
JournalLangmuir
Volume26
Issue number2
DOIs
Publication statusPublished - 2010 Jan 19

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Carbon Monoxide
Adsorption
Rate constants
Chemical activation
activation
dissociation
Molecules
adsorption
Adsorbates
Density functional theory
catalytic activity
molecules
Catalyst activity
density functional theory
Substrates
electronics
interactions

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Cite this

Density functional studies of the adsorption and dissociation of CO 2 molecule on Fe(111) surface. / Chen, Hui Lung; Chen, Hsin Tsung; Ho, Jia-Jen.

In: Langmuir, Vol. 26, No. 2, 19.01.2010, p. 775-781.

Research output: Contribution to journalArticle

Chen, Hui Lung ; Chen, Hsin Tsung ; Ho, Jia-Jen. / Density functional studies of the adsorption and dissociation of CO 2 molecule on Fe(111) surface. In: Langmuir. 2010 ; Vol. 26, No. 2. pp. 775-781.
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