Title: Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study - data
Citation
Hernandez Tamargo C, O'Malley A, de Leeuw NH (2019). Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study - data. Cardiff University. https://doi.org/10.17035/d.2019.0082440884
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: 2019
Data format: txt, xlsx
Software Required: VESTA
Estimated total storage size of dataset: Less than 100 megabytes
DOI : 10.17035/d.2019.0082440884
DOI URL: http://doi.org/10.17035/d.2019.0082440884
Density functional theory calculations and classical molecular dynamics simulations to study the mobility of phenol in purely siliceous and acidic zeolite Beta. The data contains: Research results based upon these data are published at http://doi.org/10.1039/C9CY01548E
Description
Related Projects
- Computational study of zeolites as catalysts for the chemical conversion of lignin-derived compounds (07/04/2014 - 30/03/2018)