New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatal
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ORIGINAL PAPER
New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis William A. Goddard III1
© Springer Science+Business Media, LLC, part of Springer Nature 2020
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 C O2 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.
1 Introduction Proton Exchange Membrane Fuel Cells (PEMFCs) provide a most promising means for addressing the global renewable energy supply and clean environment. In particular for using Solar produced Hydrogen for power at night. Currently the main impediment for large-scale PEMFCs commercialization is the sluggish oxygen reduction reactions (ORR), which dramatically increases catalyst costs. Extensive efforts are underway to develop electrocatalysts for ORR with much higher performance and lower cost. In Sect. 2, we describe the use of full solvent QM MD to determine the reaction mechanism and the use of the ReaxFF reactive force field to explain the activity of the new dealloyed jagged nanowire catalysts. Electrochemical CO2 reduction to value-added fuels and feedstocks offers solutions to the shortage of renewable energy sources while remediating CO2 emission from human activity. Copper (Cu) is effective at reducing C O2 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. * William A. Goddard III [email protected] 1
to hydrocarbons or oxygenates, but low product selectivity and short production stability impede practical applications. In Sect. 3 we summarize the new methods of QM that are being used to make progress in realistic simulations of current catalysts and the interplay of QM, ReaxFF reactive FF, and machine learning to explain current experiments and to design new electrocatalyst. The oxygen evolution reaction (OER) is an important reaction and often a limiting step in many electrochemical devices that hold great potential for clean energy conversion and fuel transformation, such as water electrolyzers rechargeable metal-air batteries and electrochem
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