A.Bruix/R.Farris/E.Telari (UB) — Predicting stable states of silver nanoparticles under reaction conditions

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⚗️How can we predict stable states of metal catalysts?⚗️

Catalysts play a key role in controlling the speed of chemical reactions. Among them, metal catalysts are widely used in many industrial applications. However, their performance strongly depends on the surrounding environment, which can modify their structure during a reaction. These structural changes are essential to understand and optimize their catalytic activity. 

The team formed by Albert Bruix Fusté, Riccardo Farris and Emanuele Telari from the Universitat de Barcelona has simulated a large number of silver nanoparticle systems using #MareNostrum5 at the Barcelona Supercomputing Center to investigate their stability under different conditions.

🔎𝐖𝐡𝐚𝐭 𝐝𝐢𝐝 𝐭𝐡𝐞𝐲 𝐚𝐜𝐡𝐢𝐞𝐯𝐞?🔎 

🔹 The simulations successfully reproduced oxidized structures previously observed in experiments
🔹 They also revealed new stable oxidized structures that had not been identified before
🔹 Active learning strategies significantly improved the predictive accuracy of the models

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