Calculation of the activation energies of dissociative oxygen adsorption on the surfaces of rhodium (111) and (110), and gold (111)

摘要

The activation energies and the rate constants of dissociative oxygen adsorption on the metal surfaces Rh(111), Ag(110), Ag(111), and Au(111) are calculated by location of the transition state of these reactions at the corresponding 3-mode adiabatic potential energy surfaces. Parameters of the equations determining the saddle point coordinate are calculated by the DFT method (for the adsorption on Rh(111)) or taken from published works (for other reactions).The calculated activation energies were correlated with the corresponding reaction heats. The obtained dependence is discussed. (C) 2004 Elsevier B.V. All rights reserved.