Quantum mechanics based mechanisms for electrocatalytic reduction of CO_2 and CO

Abstract

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: New methods of continuum solvation for electrochem. reactions (CANDLE) Grand canonical QM calcns. of electrochem. catalysis at const. potential (instead of const. nos. of electrons) QM Metadynamics calcns. of free energies of electrocatalysis at operational temp. and potential which we will illustrate with recent applications to Electrocatalytic redn. of CO_2 and CO on various catalysts.

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