Impact of Organic Templates on the Selective Formation of Zeolite Oligomers

Zeolites are essential materials to industry due their adsorption and catalytic properties. The best current approach prepare a targeted zeolite still relies on trial error's synthetic procedures since rational understanding of the impact synthesis variables final structures is missing. To discern role variety organic templates, we perform simulations early stages condensation silica oligomers by combining DFT, Brønsted-Evans-Polanyi relationships kinetic Monte Carlo simulations. We investigate an extended reaction path mechanism including 258 equilibrium reactions 242 chemical species up octamers, comparing computed concentrations Si with 29SI NMR experimental data. effect templating agent linked modification intramolecular H-bond network in growing oligomer, which produces higher concentration 4-membered ring intermediates, precursors key double-four building blocks present more than 39 known topologies.