Understanding the Nitrogen Reduction Reaction Mechanism on CuFeO2 Photocathodes

This is a data set for the corresponding research article. It provides the necessary input files and optimized geometries to reproduce or extend this data set. The folders are uploaded on GitLab (project ID: 62597469). There are two versions one is for windows users (.zip) and the other for Linux users (*.tar.gz). Information on how to navigate through the folder structure is described in the README.md file in the dataset folder. The work was funded by the DFG through the priority program SPP-2370 (project id 502202153) and project 501805371, and through the collaborative research center SFB-1316 (project 327886311). Further questions or remarks can be sent to this dataset's creator ([e-mail]).