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

<p>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:</p><ul><li>the DFT-optimized coordinates of phenol in acidic zeolite Beta (text files)</li><li>mean-square displacement averaged over 6 ns of MD simulations at the temperatures 393, 418 and 443 K (text files)</li><li>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).</li></ul><p>Research results based upon these data are published at http://doi.org/10.1039/C9CY01548E<br></p><p><br></p>