Abstrakt

We have studied the mechanistic pathway of methane to ethane conversion on the TiO2 and Au–TiO2 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 TiO2 nano cluster under normal conditions. The introduction of a gold nano cluster as a cocatalyst with the TiO2 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 Au6–TiO2 nano cluster, the reaction energy is almost the same as that on the bare TiO2 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 Au6–TiO2 nano cluster compared to the TiO2 nano cluster.