Theoretical Studies on Vibrationally Assisted Adsorption ofH₂ on Cu(100) Surface

Trajectory simulations are carried out for vibrationally assisted adsorption of H₂ on Cu(100) surface. The potential-energy surfaces for H₂ approaching the copper surface in any molecular orientation are obtained by using the embedded-atom method. It is clearly shown that the vibrational energy of incident H₂ greatly promotes the dissociation by assisting H₂ to surmount the activation barrier at the reaction zone. The dependence of initial sticking coefficient S₀ for H₂ activated adsorption on Cu(100) surface on the normal incident translational energy EN has been calculated. The different contributions from H₂ (v = 0) and H₂ (v = 1) to the sticking probability of H₂ molecular beam adsorption on Cu(100) are investigated. The results are in well agreement with the experimental observations and other theoretical calculations.