Title: Data for "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations"

Citation
Logsdail A, Nastase SA, Catlow CRA (2020). Data for "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations". Cardiff University. http://doi.org/10.17035/d.2020.0111777454


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
Coverage start date: 01/10/2017
Coverage end date: 01/03/2020
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.2020.0111777454

Description

Data is presented for:

a) The interaction distances between specific atoms of interest (defined in the manuscript) as a function of time during the molecular dynamics simulations

b) The free energy profile as a function of a collective variable (defined in the manuscript) both at convergence of the metadynamics simulations, and after an additional 500 gaussian hills have been added to the free energy landscape (as defined in the manuscript) in order calculate error bars.

The data is for simulations consisting of 1, 3 and 5 methanol molecules in the presence of 1 or 2 Al sites in the H-ZSM-5 structure (defined in the manuscript).

Research results based upon these data are published at https://doi.org/10.1021/acscatal.0c01454



Research Areas

Related Projects
The UK Catalysis Hub (01/06/2013 - 30/11/2018)

Last updated on 2020-20-07 at 13:51