# Theoretical model for multisite alloy catalyst design quantifies active site contributions

**URL:** <https://community.materialssquare.com/t/theoretical-model-for-multisite-alloy-catalyst-design-quantifies-active-site-contributions/631>\
**Category:** News\
**Created:** [September 10, 2024, 12:18pm UTC](https://community.materialssquare.com/t/theoretical-model-for-multisite-alloy-catalyst-design-quantifies-active-site-contributions/631 "2024-09-10T12:18:39Z")\
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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:** [September 10, 2024, 12:18pm UTC](https://community.materialssquare.com/t/theoretical-model-for-multisite-alloy-catalyst-design-quantifies-active-site-contributions/631/1 "2024-09-10T12:18:39Z")

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A new theoretical model has been developed by researchers to quantify the activity of multisite alloy catalysts, particularly focusing on Pt-Ru disordered solid solution (DSS) alloys. By using density functional theory and machine learning, the team identified active catalytic sites and introduced the “equivalent site proportion” concept to predict overall catalyst activity. Their model, validated by experiments, shows that specific Pt-Ru combinations are highly effective for hydrogen evolution reactions. This approach offers insights into optimizing catalyst designs for improved efficiency.

For more details, visit Phys org:

> **[Theoretical model for multisite alloy catalyst design quantifies active site...](https://phys.org/news/2024-09-theoretical-multisite-alloy-catalyst-quantifies.html)**
>
> Two research teams have developed a novel theoretical model to describe the overall activity of multisite alloy catalysts. In their study published in Journal of the American Chemical Society, they propose a concept of equivalent site ratio and...