Abstract
A tunnel mechanism of OH dissociation reaction on metal surfaces is suggested and analyzed. Expressions for the rate constant and the activation energy are obtained by calculating the transition probability on semiempirical potential energy surfaces in the framework of the nonadiabatic perturbation theory. The analysis of the transition probability leads to a linear Brønsted–Evans–Polanyi (BEP) relationship between the activation energies and the surface reaction energies (ΔI), correlated by Ea = 0.73ΔI + 18 (kcal/mol). This relationship is compared with published literature data. The effect of the electron coupling on the pre-exponential factor is discussed, and the kinetic isotope effect of hydrogen for the reaction is predicted.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
