Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites

The influence of the confinement imposed by eight different zeotypes on formation alkoxides 13 primary alcohols is studied using dispersion corrected density functional theory calculations with PBE-D3 functional. Adsorption energies are computed along barriers for alkoxides, which first step stepwise dehydration mechanism. We find that variations in adsorption and transition state largely governed van der Waals interactions between substrates zeolite framework. Trends reactants, other hand, due to size molecules, can be described quantitatively number atoms constituting them. stabilization adsorbates largest frameworks neither too small, leading repulsive interaction, nor spacious only weak interaction.