CO2 CAPTURING FROM NATURAL GAS USING ϒ-CA: A THERMODYNAMIC APPROACH

Carbonic anhydrases (CAs) acting as efficient catalysts for the hydration of carbon dioxide to bicarbonate ion. In the present study the role of cobalt cation as a central atom in active centre of γ-CA catalyst has been studied extensively. Beside, carbon dioxide is known as a greenhouse gas that exists in natural gas and could have destructive effects on living organisms. In addition, CO2 capturing from natural gas by γ-CA model system has been carried out on the catalytic cycle of the carbonic anhydrase. The two usual proposed mechanisms including rotational mechanism and proton transferring for the internal bicarbonate rearrangement have been examined. All thermodynamic functions and optimizations have been calculated employing UB3LYP/6-31G*, UB3LYP/6-311G** and UB3LYP/6-311++G** methods.

Keywords:

CO2 , Carbonic Anhydrase , Natural gas , Catalyst , Co2+