Data for "Surface Reconstruction Tunes Band Edges and Lattice-Oxygen Reactivity on BiVO4(010) Photoanodes"

This repository provides the computational dataset supporting the article "Surface Reconstruction Tunes Band Edges and Lattice-Oxygen Reactivity on BiVO4(010) Photoanodes." The dataset contains ab initio molecular dynamics (aiMD) trajectories of reconstructed BiVO4(010)/H2O aqueous interfaces. Specifically, it includes trajectories for six reconstructed BiVO4(010)/H2O interface models representing Bi-rich, V-rich, and O-rich surface terminations, as well as selected aqueous interface models containing oxygen vacancies, including triplet-state oxygen-vacancy configurations.