This folder contains scripts to reproduce the DFT results in the paper 'Cooperative effects drive water oxidation catalysis in cobalt electrocatalysts through the destabilisation of intermediates'.

DFT optimised structures are stored in ASE databases (see https://wiki.fysik.dtu.dk/ase/ase/db/db.html). ASE is freely available from https://wiki.fysik.dtu.dk/ase/index.html.

The folders 'CoOOH' and 'Prussian_blue' contain databases and scripts reproducing the results for CoOOH and Prussian Blue, respectively. The database 'molecule_refs' contain the molecular references used for both types of structures.  

Program versions:
VASP 5.4.4 
ASE 3.22.0
Matplotlib 3.3.3

