Supporting data for "Shape-selective Zeolite Catalysis for the Tandem Reaction of Aromatic Alcohol Dehydration Isomerization to Internal Alkene"

This dataset includes all input/output files of Density Functional Theory (DFT) calculations for reaction mechanism of 3-phenylpropanol dehydration in USY, HBeta, and HZSM-5 zeolites and Grand Canonical Monte Carlo (GCMC) simulations for gas adsorption of 3-phenylpropanol and solvent (DCE, DMSO, toluene) in these three zeolites. All structure files were provided in XYZ format. All DFT calculations were done by CP2K software and all GCMC simulations were done by RASPA-2.0 software. To avoid the duplication, we only provided the example input files for different tasks of DFT calculations, and the input files of GCMC simulation was also provided.