PhD position. Project «AI-Enabled Defect Engineering and Mechanistic Discovery in MFI Zeolites»

The Advanced Materials for Novel Transformations Group of the Institute of Chemical Technology ITQ (UPV-CSIC) in Valencia offers a PhD position linked to the project entitled «AI-Enabled Defect Engineering and Mechanistic Discovery in MFI Zeolites», funded by the “la Caixa” Foundation within the Junior Leader Postdoctoral Fellowships Program. Structural defects in zeolites, such as silanol nests associated with framework vacancies, critically influence their catalytic performance, yet their atomic-scale origin and role in reactivity remain poorly understood. The project addresses this open problem by integrating high-throughput Density Functional Theory, machine-learning interatomic potentials, and automated transition-state search pipelines with advanced experimental characterization. The research is organized around three aims: (i) systematic characterization of silanol defects and their topological impact on zeolite pores, (ii) mechanistic understanding of why defect-containing zeolite samples can outperform defect-free analogues, and (iii) development of an AI-driven agent for automated validation and mechanistic interpretation of large simulation datasets. The project is led by Dr. Pau Ferri Vicedo within the group of Dr. Mercedes Boronat.