OER intermediates on Fe-doped and Undoped NiOOH monolayer

Published: 1 February 2022| Version 1 | DOI: 10.17632/vrpdypwv2d.1
Contributor:
Varadharajan Srinivasan

Description

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).

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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

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