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New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis

Goddard, William A., III (2020) New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis. Topics in Catalysis . ISSN 1022-5528. (In Press) https://resolver.caltech.edu/CaltechAUTHORS:20200929-101500549

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Abstract

Electrocatalysis may provide the solution to some of the most important energy and environmental problems facing society: converting solar energy during the day to fuel (H₂) that can provide power at night (hydrogen fuel cells) through water splitting, ·reducing the CO₂ in the atmosphere to valuable chemicals (methane, ethylene, ethanol). However significant improvements must be made in the selectivity and activity of current electrocatalysts to obtain practical solutions. A great many experiments are underway to find such solutions, but the progress is slow. We consider that quantum mechanics based multiscale simulations can dramatically accelerate the progress by identifying the reaction mechanisms involved and the using in silico methods to predict the best modifications to Improve performance. We will discuss some of the progress in developing the methods needed and applying them to improving electrocatalysts.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1007/s11244-020-01369-xDOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2020 Springer. Published: 28 September 2020. The research on CO₂ reduction was supported as part of the Joint Center for Artificial Photosynthesis, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science. (DE-SC0004993). The research on ORR is funded by ONR (N00014-18-1-2155). The research on OER is funded by NSF (CBET-1805022). There is no direct funding for RexPoN, but it is supported by these other projects. Dedication: To Robert Grasselli, pioneer in improving catalysis and catalysts through atomistic reasoning and mechanism. Inspiration for the Irsee Catalysis meetings and for my entry into the wonderful complex world of Heterogeneous catalysis. We declare no Conflicts of Interest.
Group:JCAP
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
Office of Naval Research (ONR)N00014-18-1-2155
NSFCBET-1805022
Record Number:CaltechAUTHORS:20200929-101500549
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200929-101500549
Official Citation:Goddard, W.A. New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis. Top Catal (2020). https://doi.org/10.1007/s11244-020-01369-x
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:105630
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:29 Sep 2020 17:22
Last Modified:29 Sep 2020 17:22

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