Núria López (ICIQ) — Advanced simulation of complex catalytic interfaces for CO2 reduction

💡 A RES Success Story aiming for renewable energy storage 💡 

📋 "Advanced simulation of complex catalytic interfaces for CO2 reduction" led by Nuria Lopez from ICIQ

Electrochemical CO2 reduction offers a promising pathway to store intermittent renewable energy as valuable chemicals while closing the carbon cycle. However, the complex and dynamic nature of the catalyst/electrolyte in the electrochemical cell difficults technological advancement.

Oxide-derived copper catalysts have an exceptional ability to facilitate carbon-carbon coupling reactions due to their unique surface structures. However, they have dynamic behaviour under reaction conditions, which leads to significant surface restructuring and require precise computational characterization.

🖥 Thanks to RES Supercomputer #MareNostrum5 GPP from Barcelona Supercomputing Center, the researchers simulated systems larger than 40nm and with more than 1M atoms using large-scale molecular dynamics simulations based on machine learning potentials to unveil the thermodynamic and kinetic properties of this dynamic behaviour of the catalyst.

The team also found that the dynamic microenvironment that surrounds the active sites is crucial for improving selectivities and ran Ab-Initio Molecular Dynamics simulations for hundreds of picoseconds to study the role of buffer identities and their concentrations. 

The study contributed to the publication of two European research papers. If you want to learn more about it, you can check them at: 
https://lnkd.in/dDN9qQWN
https://lnkd.in/dCf2z_er