453470 Comparative Analysis of Biomimetic CO2 Hydration over Computationally Designed Ruthenium Cluster Decorated Graphene/Carbon Nanotube
Ruthenium cluster decorated graphene (Ru/Gr) and carbon nanotube (Ru/CNT) were optimized to observe the catalytic activity of CO2 hydration reaction over the proposed catalysts using density functional theory calculations. Ru/Gr and Ru/CNT were found to be active for biomimetic CO2 hydration reaction. CO2 hydration mechanism over Ru/Gr and Ru/CNT followed the CO2 hydration mechanism catalyzed by α-carbonic anhydrase enzyme. For CO2 to HCO3- ion conversion, four elementary steps were observed as OH- ion formation with H2O dissociation, CO2 bending in presence of OH- ion, HCO3- ion formation by proton migration and HCO3- ion desorption with H2O addition. HCO3- ion formation step was found to be the rate limiting step. Potential energy surfaces were developed for the reaction. Activation barrier of H2O dissociation was observed lesser over Ru/CNT than Ru-Gr. Ru/CNT was found to be more active than Ru/Gr.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum