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.本数据集仓库支撑了题为《BiVO4(010)光阳极表面重构调控能带边与晶格氧反应活性》的研究论文，其英文原标题为"Surface Reconstruction Tunes Band Edges and Lattice-Oxygen Reactivity on BiVO4(010) Photoanodes"。 本数据集包含重构后BiVO4(010)/水（H₂O）固液界面的从头算分子动力学（ab initio molecular dynamics, aiMD）轨迹。具体而言，数据集涵盖6种重构后的BiVO4(010)/水界面模型的轨迹，分别对应富铋（Bi-rich）、富钒（V-rich）与富氧（O-rich）三种表面终止态；同时还包含筛选得到的含氧空位水相界面模型，其中涵盖三重态氧空位构型。