Project Info

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

Christine Morrison
Diego Gomez-Gualdron

Project Goals and Description:

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.

More Information:

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.” 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.” 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.” Eur. J. 2019, 25, 13078-13082. DOI: 10.1002/chem.201903387.

Primary Contacts:

Christine Morrison (PI), Diego Gomez-Gualdron (PI),

Student Preparation


The student should have a strong background in chemistry to grasp the details of chemical mechanisms and apply this knowledge to developing computational tools and interpreting results. Computational experience is not required, but it will be helpful to be familiar with Linux systems.




DFT calculations


The student will work closely with Dr. Gomez-Gualdron to learn techniques in computational chemistry. The student will also work with Dr. Morrison to become in expert in catalysis by Fe-S clusters, which is necessary to develop the computational tools and interpret the results. The student will attend weekly collaboration meetings with Dr. Gomez-Gualdron and Dr. Morrison. These meetings will be used to discuss the student’s progress and the project trajectory.

Preferred Student Status

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