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.<br/>We will highlight some recent advances in such methodologies including:<br/>New methods of continuum solvation for electrochemical reactions (CANDLE)<br/>Grand canonical QM calculations of electrochemical catalysis at constant potential (instead of constant numbers of electrons)<br/>QM Metadynamics calculations of free energies of electrocatalysis at operational temperature and potential which we will illustrate with recent applications to Electrocatalytic reduction of CO2 and CO on various catalysts

Quantum mechanics based mechanisms for electrocatalytic reduction of CO2 and CO

254th National Meeting (2017)

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