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

Citation
Logsdail A, Catlow CRA, Nastase SA (2020). QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data. Cardiff University. http://doi.org/10.17035/d.2020.0122278013


Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Data format: .xlsx
Software Required: Excel
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI: 10.17035/d.2020.0122278013

Description

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.

Research results vased upon these data are published at https://doi.org/10.1039/D0CP05392A



Keywords

Catalysis, Methanol, Thermodynamic simulation

Research Areas

Related Projects

Last updated on 2021-28-01 at 14:30