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Abstract
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 on methane to ethane on TiO2 nano cluster under normal conditions. The introduction of gold nano cluster as co-catalyst with 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 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 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 case Au6-TiO2 nano cluster compared to TiO2 nano cluster.
