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Fuel Cells Electrocatalysis with QM and FF

Goddard, William A., III (2021) Fuel Cells Electrocatalysis with QM and FF. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1249-1256. ISBN 978-3-030-18777-4.

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Our studies on hydrogen PEM fuel cells have focused on the Oxygen Reduction Reaction (ORR), which is currently the biggest obstacle to wide spread application, and the role of the Nafion electrolyte in proton conduction and degradation. The big breakthrough here was full solvent (5 layers) solvation, which required ReaxFF to pre-equilibrate the system.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
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Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-081738476
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107762
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 18:21
Last Modified:16 Nov 2021 19:06

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