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

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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.

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Acknowledgements

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.

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  1. Materials and Process Simulation Center (MSC), California Institute of Technology, Pasadena, CA, 91125, USA

    William A. Goddard III

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  1. William A. Goddard III
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Correspondence to William A. Goddard III.

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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.

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Goddard, W.A. New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis. Top Catal 63, 1658–1666 (2020). https://doi.org/10.1007/s11244-020-01369-x

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  • DOI: https://doi.org/10.1007/s11244-020-01369-x

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