Source data and Computational Structures for Self-driven propylene epoxidation on modified titanium silicalite-1 by in situ generated hydrogen peroxide

This file includes two items:Source Data .xlsx: This file contains data for all figures in the manuscript—Main Figures 1–4 (numerical measurements and summary statistics), Supplementary Figures SIF. 1–53 (numerical measurements and summary statistics). Each worksheets are labeled by figure number and panel, with columns for sample ID, units, and statistics.Supplementary Data 1.zip: This file contains optimized atomic coordinates (in plain .xyz format) for all transition states along the nudged elastic band (NEB) reaction pathways studied. Each file corresponds to a specific catalyst model and includes structures from the initial state, through each intermediate image, to the final state. Separate files with only the initial and final coordinates for each epoxidation pathway are also included.