Volume 235, 2022

Simulating intergrowth formation in zeolite crystals: impact on habit and functionality

Abstract

A kinetic Monte-Carlo methodology is presented for simulating crystal growth in materials which contain stacking faults. By simulating a large number of potential growth and dissolution events, a representation of the crystal is generated at various stages throughout the crystallisation, allowing the effects of disorder on the evolution of crystal habit and nanoscale surface topography to be explored. As examples, simulations were performed on two intergrown zeolite materials – zeolite T and zeolite beta. In both zeolite T and zeolite beta, simulations demonstrate how an intergrown structure leads to a characteristic roughening of certain crystal facets. In zeolite beta, this is accompanied by the development of internal defects which shows a non-homogeneous distribution. Results of simulations are validated by direct comparison to experimental scanning electron microscopy, atomic force microscopy and X-ray diffraction data. All simulations are performed using the CrystalGrower software package with modifications to account for disorder and should be generally applicable to all classes of crystals.

Graphical abstract: Simulating intergrowth formation in zeolite crystals: impact on habit and functionality

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
23 nov. 2021
Accepted
20 janv. 2022
First published
22 janv. 2022

Faraday Discuss., 2022,235, 343-361

Simulating intergrowth formation in zeolite crystals: impact on habit and functionality

M. Trueman, D. Akporiaye and Michael W. Anderson, Faraday Discuss., 2022, 235, 343 DOI: 10.1039/D1FD00097G

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