There are great challenges in developing selective and active heterogeneous catalysts to split water (O2 Evolution and H2 evolution), reduce CO2 to oxyhydrocarbons, reduce N2 to NH3, and to reduce O2 to H2O (H2 fuel cells). We have used Quantum Mechanics (QM) to determine the atomistic level mechanisms for these heterogenous catalysts, which we validated by predicting the kinetics and comparing to experimental turn-over-frequency (TOF). In some cases we have been able to use the mechanism to suggest improvements. We will summarize recent progress.

Atomistic level mechanisms for CO2 reduction, O2 reduction, N2 reduction, O2 Evolution, and H2 evolution from quantum mechanics

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.