# Theoretical framework reveals how reaction conditions tune catalytic selectivity

**URL:** <https://community.materialssquare.com/t/theoretical-framework-reveals-how-reaction-conditions-tune-catalytic-selectivity/787>\
**Category:** News\
**Created:** [October 22, 2024, 3:44pm UTC](https://community.materialssquare.com/t/theoretical-framework-reveals-how-reaction-conditions-tune-catalytic-selectivity/787 "2024-10-22T15:44:47Z")\
**Posts on this page:** 1\
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**Author:** ![gabriele1](https://yyz1.discourse-cdn.com/flex003/user_avatar/community.materialssquare.com/gabriele1/32/20_2.png) [@gabriele1](https://community.materialssquare.com/u/gabriele1)\
**Post date:** [October 22, 2024, 3:44pm UTC](https://community.materialssquare.com/t/theoretical-framework-reveals-how-reaction-conditions-tune-catalytic-selectivity/787/1 "2024-10-22T15:44:47Z")

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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.

Please continue reading the full article under the link below:

> **[Theoretical framework reveals how reaction conditions tune catalytic selectivity](https://phys.org/news/2024-10-theoretical-framework-reveals-reaction-conditions.html)**
>
> Chemists at the U.S. Department of Energy's (DOE) Brookhaven National Laboratory have developed a new theoretical framework for more accurately predicting the behavior of catalysts. These collections of atoms lower the energy needed for countless...

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