10.17035/D.2019.0082440884
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
Hernandez-Tamargo, Carlos
Cardiff University
O'Malley, Alexander
University of Bath
de Leeuw, Nora H
Cardiff University
Cardiff University
2019
Density functional theory calculations and classical molecular dynamics simulations.
Adsorption
Catalysis at surfaces
10.1039/C9CY01548E
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: the DFT-optimized coordinates of phenol in acidic zeolite Beta (text files) mean-square displacement averaged over 6 ns of MD simulations at the temperatures 393, 418 and 443 K (text files) diffusion coefficients of translation and rotation at the temperatures 393, 418 and 443 K, and the respective activation energies of translation and rotation (excel files).
English
<100MB
.txt, .xlsx
1.0
Engineering and Physical Sciences Research Council (EPSRC)
https://ror.org/0439y7842
EP/M50631X/1
DTA – Cardiff University