Project Info
*Developing novel organic super-reductant catalyst systems
Shubham Vyas
svyas@mines.edu
We have shown that a coupled computational experimental approach can be used to devise organic catalysts that can facilitate extreme reactions, such as splitting water. Our work on flavinium ion and flavin chemistry have demonstrated catalytic abilities of these all organic (no metal containing) catalyst systems to perform unusual reactions. In the same realm, we plan to engineer similar chemical skeletons for super-reductant chemical catalyst to assist in exotic reactions to take raw materials to value added chemicals. The student will perform chemical computations and modeling to design the sub-parts of these catalysts and may assist in designing experimentation in near future to test these engineered catalyst systems.
More Information:
Grand Challenge: Manage the nitrogen cycle
Etz, B. D.; Vyas, S. “Flavin functionalization for improved catalytic efficiency and durability” J. Phys. Chem. A 2020, 124, 4193-4201.
Van Hoomissen, D. J.; Vyas, S. “Early Events in the Reduction of Perfluoroalkyl Substances” Environ. Sci. Technol. Lett. 2019, 6, 365-371.
Mirzakulova, E.; Khatmullin, R.; Walpita, K.; Corrigan, T.; Vargas-Barbosa, N. M.; Vyas, S.; Oottikkal, S.; Manzer, S. F.; Hadad, C. M.; Glusac, K. D. “Electrode-Assisted Catalytic Water Oxidation by N(5)-Ethyl-Flavinium Ion” Nature Chemistry 2012, 4, 794-801.
Primary Contacts:
Prof. Shubham Vyas (svyas@mines.edu)
Student Preparation
Qualifications
A sophomore or a junior level student. Knowledge of organic chemistry. The student will be trained in doing chemical computations and analysis.
TIME COMMITMENT (HRS/WK)
5
SKILLS/TECHNIQUES GAINED
High performance computing, chemical computations, analysis, physical and catalysis chemistry, correlating experimental and computational modeling work
MENTORING PLAN
The student will meet with Prof. Vyas every week for 30 minutes. The student will also work with a graduate student who will train the MURF fellow, and will answer logistical questions. The research work will be utilized in national and international conferences as well as publications which will be co-authored by the MURF fellow.
PREFERRED STUDENT STATUS
Sophomore
Sophomore
Junior