As part of the ERC-Horizon STORMING project, my research is focused on simulating the entire catalytic process of methane decomposition on Fe-based nanoparticles, enabling the simultaneous production of hydrogen and carbon nanotubes without greenhouse gas emissions. I carry out large-scale atomistic simulations in both space and time, leveraging machine learning-enhanced molecular dynamics to capture complex catalytic behavior. My main goal is to develop and apply innovative computational methods that retain the accuracy of density functional theory (DFT) while dramatically extending the accessible scales of simulation. This approach provides detailed atomistic insight into catalytic mechanisms and supports the advancement of sustainable technologies for the energy transition.
