Experimental and Computational Raw Data for Site-Selective Oxygen Intercalation in h-BN/Ru(0001) Moire Superlattices for On-Surface Electrostatic Catalysis

This dataset contains the experimental and computational raw data supporting the manuscript "Site-Selective Oxygen Intercalation in h-BN/Ru(0001) Moire Superlattices for On-Surface Electrostatic Catalysis" (Manuscript ID: ja-2026-11613k). The archive is organized into two main folders: Experimental Raw Data and Computational Raw Data. Experimental Raw Data contains raw STM topography files (.sxm), FER spectroscopy data (.dat), and XPS spectrum files (.pxt), organized by main-text and Supporting Information figure number. Computational Raw Data contains machine-readable structure files, Hartree-potential line-profile data, metadata and summary files for Figure 4a-c, and CP2K NEB path-point coordinates and total/relative energy data for Figure 4d. Each raw-data section includes a README file that explains the file formats, figure mapping, data organization, and how reviewers can inspect or reuse the files.