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Quantum mechanics based mechanisms for electrocatalytic reduction of CO_2 and CO

Goddard, William (2017) Quantum mechanics based mechanisms for electrocatalytic reduction of CO_2 and CO. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC.

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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.

Item Type:Conference or Workshop Item (Paper)
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Goddard, William0000-0003-0097-5716
Additional Information:© 2017 American Chemical Society.
Record Number:CaltechAUTHORS:20170912-082346358
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:81338
Deposited By: Tony Diaz
Deposited On:12 Sep 2017 16:20
Last Modified:03 Oct 2019 18:41

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