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Abstract
The TiO2 nano clusters have absorption in visible region for effective photo catalytic conversion of methane to ethane. The mechanistic study different steps involved in the ethane formation reaction, their calculated reaction energies and energy of activation 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 gap for C-C coupling reaction step in ethane formation reaction. 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 final desorption energy of free ethane from the adsorbed surface is less in case Au6-TiO2 nano cluster compared to TiO2 nano cluster.
