Dynamic Modelling of Active Sites in Heterogeneous Catalysis

Our society needs to transition from using fossil fuels to sustainable energy sources. One promising way to address this challenge is through chemical energy storage in high-energy molecules, which catalysts can enable. Catalysts are materials that speed up chemical reactions, making them faster and driving the formation of desired products while minimizing unwanted ones. Today, computer simulations are commonly used to understand how catalysts work at the atomic level. These simulations track the behavior of electrons through electronic structure calculations and describe the reaction steps that catalysts facilitate, starting from initial reactants to final products. However, current theoretical techniques fall short of capturing the complexity of catalysts under reaction conditions due to the limitations of available methods and the assumption that catalysts remain unchanged when promoting chemical reactions. The DYNAMO project aims to provide a theoretical framework to better understand the behavior of complex catalytic materials under reaction conditions. To achieve this goal, the project will focus on a relevant reaction in sustainable energy: the methanol synthesis from CO2 and hydrogen catalyzed by Cu-based materials. We will integrate electronic structure calculations, molecule dynamics, and artificial intelligence to bridge the gap between theory and experiment. Additionally, we will collaborate with reference experimental groups to leverage experimental data and validate our theoretical models, advancing our ability to describe catalysts accurately through computational simulations. Overall, the DYNAMO project goal seeks to create theoretical tools to understand catalysts better, providing knowledge to contribute to the worldwide effort to develop better catalytic materials to tackle the energy challenge.