SolvationEnergies-NSAlloys-vdW

This repository contains data, plots, and an examples of the calculations associated with the open access paper "Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"

This manuscript can also be found as the second chapter of my thesis.

Code requirements

Python 2.7

ASE 3.15 ( compatible version for Py2.7)

VTST tools

DATA

Contains all the data used in .txt format.

Plots

Each folder contains the data, and python scripts that creates the figures represented as in the thesis.

Workflow-Automation-Scripts

Example

Folder containing files from one set of simulations. Useful as a reference.

• The output directories, BADER, arxiv, and FREQS are created automatically after running the modified version of the cleaning script from the vtst tools.

• If there is only a file in the FREQS dir, that means that frequency analysis was not run.

Input-Generation-Scripts

• Pt111r3xr3_4l_runterminal.py -Prepares the surface slab.

• create_nsas_pw91.sh -Creates working directories accordingly.

Postprocessing

• Some example scripts to get the data from the calculations.