Name: CoPt_Dry_Reforming_Methane Extended ID: CoPt_Dry_Reforming_Methane__Niedbalka-Prats-Lopez-Janak-Piankova-Loiudice-Buonsanti-Comas-Vives-Muller-Abdala__DS_uy3ert1cn17o_0 Description: Density functional theory dataset for cobalt, platinum, and CoPt bimetallic catalysts investigated for the dry reforming of methane (DRM). It comprises bulk metals and alloys (Co, Pt, CoPt L1_0 and fcc), (111) surface slab models, and minimum-energy reaction paths for CH4 and CO2 dissociation obtained with the machine-learning nudged elastic band (ML-NEB) method. All ionic relaxation/path images are included. Calculations used VASP 6.4.2 with the GGA-PBE functional, Grimme D3 dispersion with Becke-Johnson damping (IVDW=12), a plane-wave cutoff of 400 eV for slabs and 520 eV for bulk, spin polarization for cobalt-containing systems, Methfessel-Paxton smearing (ISMEAR=1), Gamma-centered k-point meshes, and dipole corrections normal to the surfaces. Transition states were located with the CatLearn ML-NEB module. Configuration sets separate bulk structures, surface slabs, and reaction-barrier images. Authors: David Niedbalka Hector Prats Estefanía Díaz López Marcel Janák Diana Piankova Anna Loiudice Raffaella Buonsanti Aleix Comas-Vives Christoph R. Müller Paula M. Abdala DOI: None Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (1.29%) Co (46.69%) H (3.4%) O (2.3%) Pt (46.32%) Methods: DFT-PBE+D3(BJ) Software: VASP 6.4.2 Number of Configurations: 4,028 Number of Atoms: 248,920 Publication Link: https://doi.org/10.1016/j.jcat.2026.116819 Data Source Link: https://doi.org/10.5281/zenodo.17930461