Predicting the activation energy of catalytic dissociation of the heteroatomic AB bond

Ernst D. German*, Alexander M. Kuznetsov, Moshe Sheintuch

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Two analytical formalisms, adiabatic and diabatic ones, were developed for the description of catalytic dissociation of heteroatomic bond AB interacting with a metal surface in the adsorption processes. In the adiabatic formalism, the transition state was localized on a four-dimensional potential energy surface in classical approximation. This approach generalizes the previous three-dimensional model for dissociative adsorption of homonuclear molecules X2 on metals surfaces, and it was used for studying the effect of non-parallel orientation to a surface of O2 molecules in the adsorption precursor state. The second formalism takes into account a possible quantum character of vibrations along the chemical bond AB. The calculation of the activation energy in this approach is performed by the density matrix method. This approach is applied for studying catalytic dissociation of CO molecule on a Ni(1 1 1) surface. The calculated apparent activation energy for this reaction is compared with published data for this system.

Original languageEnglish
Pages (from-to)129-139
Number of pages11
JournalChemical Physics
Issue number1 SPEC. ISS.
StatePublished - 9 May 2006
Externally publishedYes


  • Activation energy
  • Co
  • Kinetic of dissociative adsorption
  • Ni(1 1 1)


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