Research
Our research focuses on catalytic processes in order to study and optimize heterogeneous reactions at multiple scales. This approach integrates atomic-level mechanisms with reactor-scale behavior, allowing for the rational design of efficient catalysts and processes.
We develop computational tools that connect molecular insights into process performance to support predictive design of catalytic materials and reactors for industrial systems. In this framework, our activities span from the quantum-scale studies of reaction mechanisms to the reactive flow simulation of industrial configurations concerning key processes. We are contributing to the development of next-generation catalytic technologies that will merge efficiency, selectivity, and environmental sustainability by using this multiscale modeling framework.
Research lines
We use reactive computational fluid dynamics to perform simulations of catalytic processes under realistic flow, heat, and mass-transfer conditions. This approach bridges transport phenomena and surface kinetics, guiding the design of efficient catalytic reactors.
At the atomic scale, density functional theory, DFT, and molecular modeling provide fundamental insight into reaction mechanisms, adsorption phenomena, and energy barriers for the rational design of catalytic materials.
