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

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 det. the atomistic level mechanisms for these heterogenous catalysts, which we validated by predicting the kinetics and comparing to exptl. turn-over-frequency (TOF). In some cases we have been able to use the mechanism to suggest improvements. We will summarize recent progress.