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A UBI-QEP based study of the energetics of formic acid decomposition on Cu85Pd15(110) surface
, Article Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry ; Volume 40, Issue 12 , 2001 , Pages 1258-1261 ; 03764710 (ISSN) ; Azizian, S ; Sharif University of Technology
2001
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 activation energy of 125 kJmol-1, while desorption of the products, CO2 and H2 require activation energies of 20 and...