Ab initio effective potential calculation on gamma-Mo2N-thiophene systems

The Mo2N-thiophene model systems have been studied using ab initio effective potential calculation. The fundamental properties of Mo2N have been examined by model cluster calculation. For the system of the optimized adsorptive geometry the population as well as the bond order analysis an used to examine the adsorptive bonding and extent of activation of the adsorbate. In the (100) surface the four Mo atoms located at the corners of a square without N at its center may be considered as some kind of favorable center for adsorption from the adsorptive bonding and activation extent examination. Interaction between adsorbed H and adsorbed thiophene is also studied, and the enhancement of the activation by the interaction of H at different locations is examined, and some important points involving steps of the reaction mechanism may be inferred from this examination. (C) 1997 Elsevier Science B.V