*Developing computational tools to understand the mechanism of CO2 reduction by bio-inspired catalysts

Christine Morrison

morrison@mines.edu

Diego Gomez-Gualdron

dgomezgualdron@mines.edu

One way to mitigate the ever-increasing concentration of carbon dioxide in the earth’s atmosphere is to develop carbon recycling catalysts. Such catalysts would capture and convert carbon dioxide waste from fossil fuels into value-added products. This work aims to explore the viability of iron-sulfur clusters as potential carbon recycling catalysts. These catalysts offer several advantages, including being composed of earth-abundant elements and operating under mild conditions.

Dr. Morrison will work with the student to develop a solid understanding of catalysis by iron-sulfur clusters. Dr. Gomez-Gualdron will train the student to develop computational methods that can be used to probe the mechanism of CO2 reduction by iron-sulfur clusters. Results will be analyzed by the student and presented on a weekly basis to Dr. Morrison and Dr. Gomez-Gualdron, both of whom will help guide the trajectory of the project.

Grand Challenge: Develop carbon sequestration methods

• Lee, C. C.; Stiebritz, M. T.; Hu, Y. “Reactivity of [4Fe-4S] clusters toward C1 substrates: Mechanism, implications, and potential applications.” Acc. Chem. Res. 2019, 52, 1168-1176. DOI: 10.1021/acs.accounts.9b00063. • Rebelein, J. G.; Stiebritz, M. T.; Lee, C. C.; Hu, Y. “Activation and reduction of carbon dioxide by nitrogenase iron proteins.” Nat. Chem. Biol. 2017, 13, 147-149. DOI: 10.1038/nchembio.2245. • Rettberg, L. A.; Stiebritz, M. T.; Kang, W.; Lee, C. C.; Ribber, M. W.; Hu, Y. “Structural and mechanistic insights into CO2 activation by nitrogenase iron protein.” Chem. Eur. J. 2019, 25, 13078-13082. DOI: 10.1002/chem.201903387.

Christine Morrison (PI), morrison@mines.edu Diego Gomez-Gualdron (PI), dgomezgualdron@mines.edu