This CAREER award by the Inorganic, Bioinorganic and Organometallic Chemistry Program supports the work by Professor Mu-Hyun Baik at Indiana University to derive a detailed theoretical understanding of the water oxidation reaction catalyzed by a class of well-defined ruthenium complexes. Water oxidation is a fundamental process, whereby water is split into dioxygen and dihydrogen. Currently, few catalysts are known that are capable of promoting this demanding reaction under mild conditions, yet, the technical utilization of these catalytic systems is highly desirable, because they contribute to securing sustainable, non-fossil fuel energy sources. Possible reaction mechanisms are investigated by state-of-the-art computer simulations which predict which features of the catalyst are most important for reactivity and/or catalyst deactivation. The research also establishes the rational discovery of new, related catalytic systems with improved properties. Computational chemistry is also used as a discovery-driven learning tool for students at the high school, undergraduate and graduate student levels. Selected high school students and their teachers visit the Professor Baik's laboratory over the summer and conduct small research projects utilizing computational chemistry tools. As part of their own training, graduate and postdoctoral students are recruited to serve as mentors for the high school and undergraduate researchers. While serving as mentors, the training of the graduate and postdoctoral students is enriched by the "learning experience of teaching."
