/HER-with-PGMs-IGMs

Data repository for "A Catalyst Family of Metastable High-Entropy-Alloy Atomic Layers with Square Atomic Arrangements Comprising Iron- and Platinum-Group Metals"

HER-with-PGMs-IGMs

This is the repository of the work "A Catalyst Family of Metastable High-Entropy-Alloy Atomic Layers with Square Atomic Arrangements Comprising Iron- and Platinum-Group Metals" containing the inputs and outputs of VASP computations. The key results are summarized in Figure 1.

Figure 1. Hydrogen adsorption behaviors on Pd@PtRuFeCoNi and Pd@IrRuFeCoNi investigated using DFT.

INPUTS

This folder contains input (INCAR and KPOINTS) files for geometry optimization computations by VASP.

OUTPUTS

This folder contains the H-adsorption free energy in eV and .xlsx format (energy.xslx) and structures (CONTCAR) of all slabs (with and without H adsorption) considered in this work. You could find the corresponding structure listed in energy.xslx with the same name.