reaction schematic (IMAGE)
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This graphic shows the seven-step reaction pathway of CO hydrogenation to methanol over copper-based catalysts, including the reactants at each step, schematic atomic arrangements of the intermediates, and the energy activation barriers required to get from step to step. The Brookhaven Lab team demonstrated a machine learning framework that successfully identified which steps/combinations of steps to tweak to improve methanol production. Their work could help guide the design of new catalysts to achieve that goal and the framework can be applied to optimize other reactions.
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Brookhaven National Laboratory
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