Alloy Stability Analysis

This repository contains data and scripts used to reproduce the results in the manuscript "A combined first-principles and data-driven computational framework to analyze the surface structure, composition, and stability of binary alloy catalysts" published in the Journal of Physical Chemistry C (Authors: Gaurav Deshmukh, Pushkar Ghanekar, Jeffrey Greeley).

The mk_seg_slabs.py script can be used to generate alloy surface slabs with varying configurations in the top few (specified) number of "active" layers. The script generates all possible unique (symmetrically distinct) configurations. It also generates degeneracy stats for the structures for configurational entropy estimation (that is, how many symmetrically equivalent configurations exist for each unique structure that is generated).

To run the script, ensure that you have both Pymatgen and ASE in your conda environments. If not, run the following commands on your terminal:

conda create -n ase_pymatgen_env conda-forge::ase conda-forge::pymatgen python=3.9

Then, activate your environment:

conda activate ase_pymatgen_env

Finall, run the script:

python mk_seg_slabs.py

The remaining repository is arranged as follows:

"structures/unrelaxed_clean" contains all unrelaxed (cif) structures of the (111), (100), (110) facets and selected structures of the (211) facet of Pt₃Ni, Pt₃Co, Pt₃Cu, and Pt₃Fe. Corresponding energies of relaxed structures are provided in id_prop.csv. The initial dGCN model is trained on this data.
"structures/relaxed_ads" contains all relaxed (OUTCAR) structures of the (111) and (211) facets of Pt₃Ni with H, OH, and O adsorbates at 1/4 ML and 1/6 ML coverages respectively. Corresponding potential energies of relaxed structures are provided in name_energy.csv. Most stable values among these are used to make suface Pourbaix diagrams for the two facets.
"datasets" contains spreadsheets that are generated using an in-house code. They contain the energies and structural characeteristics of alloy structures including the number of atoms of each type in each layer and the number of bonds of each type in the active region. These spreadsheets are generated for each of the four facets for all four alloys. These spreadsheets are imported in notebooks (described below) to make phase diagrams.
"canonical_surface_phase_diagram" contains Jupyter Notebooks that generate canonical surface phase diagrams from the spreadsheets in "datasets".
"pourbaix_diagram" contains Jupyter Notebooks that generate surface Pourbaix diagrams from the spreadsheets in "datasets".
"misc_analyses" contains miscellanous analyses performed in spreadsheets.

GreeleyGroup/alloy_stability

About

Resources

Stars

Watchers

Forks

Releases

Languages