INVESTIGATION OF THE ENERGETICS OF THE DECOMPOSITION OF AZOMETHANE ONPd(111): THE UBI–QEP APPROACH

S. Azizian () and F. Gobal
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S. Azizian: Department of Chemistry, Faculty of Science, Bu-Ali Sina University, Hamadan, Iran
F. Gobal: Department of Chemistry, Sharif University of Technology, Tehran, Iran

Surface Review and Letters (SRL), 2003, vol. 10, issue 06, 895-901

Abstract: The method of unity bond index–quadratic exponential potential (UBI–QEP) is employed to derive the energetic parameters associated with the steps of the pathway which we propose for the catalytic decomposition of azomethane on thePd(111)surface. According to the energy calculations, azomethane adsorbs molecularly in trans-configuration and then decomposes toCH3Nwith no activation energy. The reaction continues by tilting and dehydrogenation to the products (H2and HCN). The calculated activation energies at various surface coverages perfectly account for the variation of relative yields ofH2and HCN with changing of the coverage of azomethane. According to the calculations, desorption of molecular azomethane at high surface coverage occurs, which is in excellent agreement with experimental data.

Keywords: Surface chemical reaction; azomethane; Pd(111); UBI–QEP (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1142/S0218625X03005748

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