OER intermediates on Fe-doped and Undoped NiOOH monolayer

This repository contains the DFT optimised coordinates of starting structures, intermediates and various candidates screened in the study "Direct and indirect role of Fe doping in NiOOH monolayer for water oxidation catalysis" (http://dx.doi.org/10.33774/chemrxiv-2021-kthjg).本数据集仓库收录了题为《用于水氧化催化的NiOOH单层中Fe掺杂的直接与间接作用》的研究中经筛选得到的初始结构、中间体及各类候选结构的密度泛函理论（Density Functional Theory，DFT）优化坐标，该研究的DOI链接为：http://dx.doi.org/10.33774/chemrxiv-2021-kthjg。