Catalytic Analysis of Copper Porphyrine in the Conversion of Methane to Methanol through Computer Simulations

In today’s world the demand for methanol is at a high. Current production of methanol requires a large amount of energy, which in turn can be expensive and dangerous. In an attempt to optimize the process, research has been conducted on the use of a catalyst that can reduce the energy required to complete the conversion from methane to methanol. This work includes the analysis of oxygen-centered copper porphyrine (O-Cu/P), used as a catalyst placed on functionalized sheet of graphene. The system was evaluated via density functional theory and nudged elastic band theory which assisted with developing an understanding for the reaction energetics, and reaction mechanisms when using this catalyst. Values obtained were able to validate that O-Cu/P created a thermodynamically favorable reaction with an activation energy of 0.29 kJ/mol and 1.33 kJ/mol for the steps of the C-H bond scission and the formation of methanol. The main advantage of this work is the recognition that metal-oxo active center of O-Cu/P can reduce the energy required in the current production of methanol.