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

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).

Research results based upon these data are published at http://doi.org/10.1039/C9CY01548E