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

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. The dataset herein contains: a) the absolute energy, enthalpy and free energy of adsorbates and sorbent species used to determine relative energy changes b) the energy of (de)protonated species as used to determine acidty/basicity c) the energy of reactants, products and intermediates for the transition state calculations.