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).