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

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.