Quantum mechanics based reaction mechanisms for electrocatalysis on systems for sustainability

Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first principles (de novo) predictions of the mechanisms of complex catalytic reactions. We will highlight some recent advances in such methodologies including: QM Metadynamics calcns. of free energies of electrocatalysis at operational temp. and potential Grand canonical QM calcns. of electrochem. catalysis at const. potential (instead of const. nos. of electrons) which we will illustrate with recent applications to reaction mechanism for electrocatalysis in systems selected from: The oxygen redn. reaction on Pt(111) and Pt alloys The CO redn. reaction on (100) and (111) Cu surfaces to form ethanol and ethylene The oxygen evolution reaction (OER) on Fe doped NiOOH electrocatalysts The photochem. catalyzed hydrogen evolution from (MethylAmine)PbI3