Cu-Ir-Pd-Pt-X (X = Ag, Au, Ir, Ru, Rh, Re)

Repository with .traj files for each system in different slab sizes (3x3, 3x4, and 4x4).The systems are Cu-Ir-Pd-Pt-X (X = Ag, Au, Ir, Ru, Rh, Re).Only 1 slab per size was optimized, and consequently one H adsorbed at each adsorption site to observe the distribution in the histogram. This means that each folder has .db (200 slabs), s_1.traj (input), s_1.txt (output)*, s_1_opt.traj (optimized slab). The ./h file in the h folder contains the .traj (input) and .txt (output) files, in addition to .csv (adsorption energy table) and .svg (histogram). *All calculations were carried out using the revised Perdew–Burke–Ernzerhof (RPBE) exchange–correlation functional as implemented in the GPAW code. The electronic wavefunctions were represented with a plane-wave basis set employing an energy cutoff of 400 eV. The Brillouin zone was sampled using a 4 × 4 × 1 Monkhorst–Pack k-point grid under periodic boundary conditions, with a vacuum spacing of 20 Å introduced along the z-direction to avoid interaction between periodic images. The two bottom layers in the slab models were kept fixed, while the remaining layers were fully relaxed until the forces on all unconstrained atoms were below 0.1 eV Å⁻¹.