Abstract
We have studied the mechanistic pathway of methane to ethane conversion on the TiO(2) and Au-TiO(2) nano clusters using Density Functional Theory calculation. The calculated reaction energies and energy of activation on the mechanistic pathways involved in the ethane formation reaction confirm the successful conversion of methane to ethane on the TiO(2) nano cluster under normal conditions. The introduction of a gold nano cluster as a cocatalyst with the TiO(2) nano cluster reduces the energy needed for the C-C coupling step in the ethane formation reaction. In the C-H activation reaction on the Au(6)-TiO(2) nano cluster, the reaction energy is almost the same as that on the bare TiO(2) nano cluster. The carbanion generated during the transition state drives the reaction forward in C-H bond activation and C-C coupling reactions. The final desorption energy of free ethane from the adsorbed surface is smaller in the case of the Au(6)-TiO(2) nano cluster compared to the TiO(2) nano cluster.