Materials Science Research Lecture

Wednesday May 5, 2021 4:00 PM

Controlling Zeolite Polymorphism from First Principles

Speaker: Rafael Gomez-Bombarelli, Materials Science and Engineering, Massachusetts Institute of Technology
Location: Online Event

Webinar Link:

Webinar ID: 957 0877 2987


Zeolites are nanoporous aluminosilicate materials with broad applications in catalysis and separations. They are extremely versatile because of their topological diversity, with over 250 known polymorphs and thousands more predicted to be possible. However, managing polymorphism and phase competition in zeolite synthesis is a high-dimensional combinatorial problem that typically requires intensive trial and error in the lab.

High-throughput computational tools, built on a combination of theoretical and data-driven approaches and validated retroactively against computer-extracted literature, can produce insights and quantitative predictions for controlling these phases. In the case of solid-state interzeolite transformations, we have found that graph-similarity between frameworks explains all hitherto known cases of diffusionless transformations and intergrowth and new ones reported thereafter.

In the case of templated zeolite crystallization, we propose new affinity and selectivity metrics between zeolite and organic structure-directing agents (OSDAs) that rationalize framework competition. Based on these principles and using over 1 million OSDA-zeolite simulations, we realize novel simple OSDAs that selectively crystallize AEI and CHA materials. These outperform state-of-the-art methanol-to-olefin (MTO) catalysts multiple fold. Lastly, we predict and demonstrate an aluminosilicate CHA/AEI intergrowth using a single bi-selective OSDA.

More about the Speaker:

Rafael Gomez-Bombarelli (Rafa) is an Assistant Professor at MIT's Department of Materials Science and Engineering. His works aims to fuse machine learning and atomistic simulations for designing materials and their transformations. The Gomez-Bombarelli group works across molecular, crystalline and polymer matter, combining novel computational tools in optimization, inverse design, surrogate modeling and active learning with simulation approaches like quantum chemistry and molecular dynamics. Through collaborations at MIT and beyond, they develop new practical materials such as therapeutic peptides, organic electronics for displays, electrolytes for batteries, or inorganic oxides for sustainably catalysis. Rafa received BS, MS, and PhD (2011) degrees in chemistry from Universidad de Salamanca (Spain), followed by postdoctoral work at Heriot-Watt (UK) and Harvard Universities, and a stint in industry at Kyulux North America.

Series Materials Research Lecture Series

Contact: Jennifer Blankenship