Research Projects

The ?-carbonic anhydrase enzyme family is known for its highly active role in reversible CO? hydration in biological systems. This study aims to develop biomimetic catalysts for CO? capture using quantum molecular simulations. The increasing concentration of CO? in the atmosphere is a major concern, and efficient CO? capture catalysts are needed. Amine-based absorption-stripping operations are used for CO? capture in industries, but they have limitations such as large columns and loss of absorption activity due to changes in amine structure over time. Biomimetic chemical analogues are needed to capture CO? by CO? hydration reaction, but direct application in absorption columns is not possible due to limited conditions supporting enzyme survival. Previous studies on CO? hydration by transition metals, titania, carbon allotropes, borate ions, and boronic acids have shown potential activity for catalyzing the reaction. Quantum molecular simulations can be helpful in understanding molecular interactions and developing heterogeneous catalytic systems for industrial CO? capture applications. Various aspects of the proposed study include designing and simulating molecular structures of metal cluster supported metal oxide surfaces, checking system stability, designing intermediates and transition states, exploring catalyst possibilities based on potential energy surfaces, and characterizing molecular structures using various spectral and atomic charge analysis methods.