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

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18 Citations (Scopus)


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
Issue number2
Publication statusPublished - 2010 Jan 19

ASJC Scopus subject areas

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


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