Understanding how zeolites crystallize through templated sol-gel chemistry remains one of the grand challenges in the chemistry of materials. Gaining such understanding could open the door to designed syntheses of tailored nanoporous materials for advanced applications. This area of research remains a grand challenge because the active species that form critical nuclei in solution exhibit sizes (5-10 nm) that make atomic-scale characterization through methods such as NMR, IR, Raman, and XRD extremely challenging. To address this challenge, we have embarked on an integrated experimental and modeling research program, focused on gaining deeper understanding of synthesis and spectroscopy of zeolites. In this paper, we describe our recent work on investigating the Raman spectroscopy of all-silica zeolites such as SOD, LTA, and CHA, investigated experimentally and computationally via periodic DFT calculations. We find excellent agreement between experiment and theory, and provide new assignments for Raman features related to the interplay of zeolite rings and high-symmetry collective building units. We will end the presentation with some comments on the benefits of such integrative collaborations.

Integrated experiment and modeling of Raman spectra of zeolites

2019 Fall National Meeting

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