A UBI-QEP based study of the energetics of formic acid decomposition on Cu₈₅Pd₁₅(110) surface

Abstract

The method of unity bond index-quadratic exponential potential has been employed to calculate the heats of adsorption of formic acid and its fragments and the activation energy of the catalytic dehydrogenation of formic acid on Cu₈₅Pd₁₅(110) surface. The active site being a 3-fold site composed of one Pd and two Cu atoms. The calculations based on assuming hydrogen bonding interactions between the adsorbed formic acid and formate species best account for the experimental findings. It is concluded that the rate determining step is the decomposition of formate occurring with an ac tivar.ion energy of 125 kJmol^-1, while desorption of the products, CO₂ and H₂ require activation energies of 20 and 83 kJmol^-1.