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 calculations of free energies of electrocatalysis at operational temperature and potential Grand canonical QM calculations of electrochemical catalysis at constant potential (instead of constant numbers of electrons) which we will illustrate with recent applications to reaction mechanism for electrocatalysis in systems selected from: The oxygen reduction reaction on Pt(111) and Pt alloys The CO reduction reaction on (100) and (111) Cu surfaces to form ethanol and ethylene The oxygen evolution reaction (OER) on Fe doped NiOOH electrocatalysts The photochemically catalyzed hydrogen evolution from (MethylAmine)PbI3

Quantum mechanics based reaction mechanisms for electrocatalysis on systems for sustainability

256th National Meeting (2018)

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