OER intermediates on Fe-doped and Undoped NiOOH monolayer
Published: 1 February 2022| Version 1 | DOI: 10.17632/vrpdypwv2d.1
Contributor:
Varadharajan SrinivasanDescription
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).
Files
Steps to reproduce
See http://dx.doi.org/10.33774/chemrxiv-2021-kthjg for DFT details.
Institutions
Istituto Officina dei Materiali, Indian Institute of Science Education and Research Bhopal
Categories
Density Functional Theory, Water Splitting