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Quantum mechanics based reaction mechanisms for electrocatalysis on systems for sustainability

Goddard, William (2018) Quantum mechanics based reaction mechanisms for electrocatalysis on systems for sustainability. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA.

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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: 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.

Item Type:Conference or Workshop Item (Paper)
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Goddard, William0000-0003-0097-5716
Additional Information:© 2018 American Chemical Society.
Record Number:CaltechAUTHORS:20181101-132735391
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90576
Deposited By: Tony Diaz
Deposited On:01 Nov 2018 21:06
Last Modified:03 Oct 2019 20:26

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