Teitl: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data
Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
Crewyr y Set Ddata o Brifysgol Caerdydd
Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2020
Fformat y data: .xlsx
Meddalwedd ofynnol: Excel
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2020.0122278013
DisgrifiadThe 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
Allweddeiriau
Catalysis, Methanol, Thermodynamic simulation