Several research tools are being developed within the ERC-SHAPE work-packages.
TOOL FOR THE SPATIALLY-RESOLVED OPERANDO-RAMAN ANALYSIS (WP 3)
Starting from a previous pre-prototype designed in our group, we have developed a spatially-resolved operando-Raman annular reactor able to provide a detailed and spatially-resolved Raman analysis under strict kinetic control and nearly isothermal conditions. The patent is under examination and the details cannot be disclosed. The extension to UV-vis spectroscopy is under development.
TOOL FOR MODELING MORPHOLOGY AND REACTIVITY OF CATALYST NANOPARTICLES (WP 2)
We have developed a library of scripts for modeling morphology and catalytic activity of nanoparticle ensembles under reaction conditions. The code is available at the Github page of the group. Here, it is the link to the reference publication.
TOOL FOR THE APPLICATION OF MACHINE LEARNING METHODS FOR KINETICS (WP 4)
We developed a code for the training set design for Machine Learning techniques applied to the approximation of computationally intensive first principles kinetic models. The code is available at the Github page of the group. Here, it is the link to the reference publication. We also developed the MultiCat software implementing the rigorous description of catalytic reactors by macroscopic reactor models with the capability of using any sort of kinetic by means of machine learning surrogate models based on our ERC-SHAPE procedure published in Chemical Engineering Journal, 400 (2020) 125469. The MultiCat software is not released. For any question, please email the PI.