Zeolites are crystalline aluminosilicates with a unique nanoporous structure, making them versatile materials for a wide range of applications in catalysis, adsorption, separation, and environmental remediation. However, our understanding of how zeolites perform under operando conditions, i.e. conditions used during the processes described before, is still very limited.
The Zeolando (Zeolite + Operando) project aims to unveil the processes leading to the activity, selectivity, and deactivation of zeolite under operando conditions. To achieve this, the project will:
Develop equivariant reactive neural network potentials (NNPs) that can perform long molecular dynamics simulations at the level of accuracy of DFT.
Use reactive NNPs to explore the mechanism of deactivation and dynamical behaviour of Aluminum- and Tin-containing zeolites at operando conditions.
Explore the ability of equivariant NNPs to predict tensorial properties such as NMR Born effective charge tensors.
Investigate the behaviour of zeolite catalysts at operando conditions using spectroscopic methods, such as solid-state NMR and vibrational spectroscopies.
The Zeolando project holds immense promise for revolutionizing our understanding of zeolites and paving the way for their development as next-generation materials with enhanced efficiency and sustainability.
Currently, we are waiting for approval for funding from the Marie Skłodowska-Curie Actions Postdoctoral Fellowships