Albu, Titus; Pienkos, Jared
University of Tennessee at Chattanooga
Place of Publication
Our research utilized a modified graphene surface model to simulate capture of carbon dioxide and nitrogen gas based on van der Waals forces and hydrogen bonding. We completed an extensive review of the literature for model and experimental surfaces used to trap carbon dioxide and nitrogen gas into structures and pores with varying functional groups, pore sizes, and pore structures. We replicated the design of selected published models and compared their and our calculated binding energies. We used Scigress (Fujitsu) software with the Molecular Mechanics MM3 parameter set to perform calculations to analyze a proposed graphene surface pore lined with four hydroxy groups to form hydrogen bonds with carbon dioxide. This research explored the changes in binding energy between a carbon dioxide gas molecule and a nitrogen gas molecule interacting with varying structures of the graphene pore to observe the sensitivity of our modified graphene as a theoretical carbon capture structure whereby carbon dioxide could be separated from nitrogen gas. The modified graphene pore two layer system had a binding energy of 72.8 kJ/mol for carbon dioxide and a binding energy of 6.8 kJ/mol for nitrogen gas. The binding energy for carbon dioxide on our proposed surface was larger than all compared published neutral surfaces. The approximately 11 to 1, carbon dioxide to nitrogen, ratio represents the higher binding energy for carbon dioxide compared to nitrogen. It is a better ratio for preferentially binding carbon dioxide compared to prior published neutral surfaces.
Dr. Thomas Rybolt UTC Department of Chemistry and Physics
B. A.; An honors thesis submitted to the faculty of the University of Tennessee at Chattanooga in partial fulfillment of the requirements of the degree of Bachelor of Arts.
Carbon dioxide; Graphene; Binding energy
Freyre, Paige, "Modeling surface structures for the capture of carbon dioxide" (2023). Honors Theses.