Tosykie / SQS_Fe-Ni_Alloys_OER

This repo stores some of the input and output files used in mcsqs and VASP calculations for the manuscript

Supporting Information: Input and output files in DFT calculations

This repo stores some of the input and output files used in mcsqs and VASP calculations of oxygen reduction reaction (OER) for the (paper)[DOI:10.1002/smll.202203340].

Codes used,

• modeling random alloys: mcsqs in Alloy Theoretic Automated Toolkit (ATAT)[https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/]
• DFT calculations: VASP5.4.4[https://www.vasp.at/]
• Data post-processing: VASPKIT[https://vaspkit.com/], pymatgen (Python)[https://pymatgen.org/]

COPYRIGHT Note: to use the pseudo potential (POTCAR) files only when you have the license from VASP team.

Files Description

• ./ includes excel data sheets of raw data, R and Python scripts for figure drawings, and additional Origin files.

• ./SQS includes

  1. using mcsqs to generate special quasi-random structures (SQS) for Fe_xNi_1-x disordered alloys (x = 0.25, 0.50 and 0.75) (./SQS/mcsqs);

  2. using VASP to relax structures and get total energies of bulks (./SQS/bulk) and slabs (./SQS/surface), for bulk there are four groups of SQS with different number of atoms (n = 16, 32, 48, 108) and cell shapes.

• ./OER includes the OER calculations on 1/4 monolayer(ML) O-covered surfaces

  1. slab, OH, O, OOH, four groups of relaxed and scf calculations;

  2. Density of states (DOS) calculations in slab , crystal orbital Hamilton population (COHP) in OH, and d-band centers data in both.