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

Author

Listed:
  • 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)

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.

Suggested Citation

  • S. Azizian & F. Gobal, 2003. "INVESTIGATION OF THE ENERGETICS OF THE DECOMPOSITION OF AZOMETHANE ONPd(111): THE UBI–QEP APPROACH," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 10(06), pages 895-901.
    • Handle: RePEc:wsi:srlxxx:v:10:y:2003:i:06:n:s0218625x03005748
    DOI: 10.1142/S0218625X03005748
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