Spin-Forbidden Catalysis on Metal-Sulfur Proteins

PI Name: 
Sergey Varganov
University of Nevada, Reno
Allocation Program: 
Allocation Hours at ALCF: 
42 Million
Research Domain: 

In chemistry, catalysts are ingredients in a reaction that speed up the reaction rate. In many energy and technology applications, chemical reactions are too slow for practical use and must be accelerated using catalysts. Modern energy applications require inexpensive catalysts for several “critical reactions” such as hydrogen oxidation/reduction, water splitting, and CO2 reduction to fuels. The development of catalysts based on earth-abundant and inexpensive first-row (first-row in the periodic table) transition metals (TM) is a critical challenge. Biological systems, such as metal sulfur proteins, have effectively used first-row TM to catalyze many important chemical reactions. Understanding how these TM based catalysts work and how their analogs can be made to work outside fragile biological systems is a major step toward developing future industrial catalysts.

This allocation supports computations to provide fundamental insight into the catalytic mechanisms used by biological systems and to help design new catalysts based on inexpensive and earth-abundant transition metals. Outcomes of this research will be improved understanding for future development of effective, cost-saving catalysts for improved industrial processes and energy technology.