QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data

<p>The dataset presented is associated with a computational investigation of how a crucial intermediate, dimethyl ether (DME), interacts with different zeolite catalysts (H-ZSM-5, H-Y), in order to gain insight into the initial stages in the MTH process. We use QM/MM computational simulations to model the conversion of methanol to DME in H-ZSM-5, which is a well characterised and important reaction intermediate.</p><p>The dataset herein contains:</p><p>a) the absolute energy, enthalpy and free energy of adsorbates and sorbent species used to determine relative energy changes</p><p>b) the energy of (de)protonated species as used to determine acidty/basicity</p><p>c) the energy of reactants, products and intermediates for the transition state calculations.<br></p><p>Research results vased upon these data are published at <strong></strong>https://doi.org/10.1039/D0CP05392A<strong></strong><br></p><p><br></p>