Sharif Digital Repository

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 the Pd(111) surface. According to the energy calculations, azomethane adsorbs molecularly in trans-configuration and then decomposes to CH3N with no activation energy. The reaction continues by tilting and dehydrogenation to the products (H2 and HCN). The calculated activation energies at various surface coverages perfectly account for the variation of relative yields of H2 and HCN with changing of the coverage of azomethane. According to the calculations, desorption...