This article discusses a new theoretical framework developed by chemists at Brookhaven National Laboratory to predict how reaction conditions, such as temperature and pressure, influence the selectivity and efficiency of catalysts. Using density function theory and kinetic modeling, the study focuses on CO2 hydrogenation reactions over palladium-based catalysts. It reveals how altering reaction conditions can tune catalytic performance, shifting between products like formic acid and methanol. This approach bridges experimental and theoretical insights, offering a deeper understanding of catalyst behavior, applicable across a wide range of reactions.
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