Atomic coordinates for: Ni and Mo atom pairs as single sites on N-doped carbon for urea formation by simultaneous CO2 and NO3- reduction with pulsed electrocatalysis

The dataset presents the computational figures and raw data related to the publication J. Hu, S. Osella, J. Albero, H. García “Ni and Mo atom pairs as single sites on N-doped carbon for urea formation by simultaneous CO2 and NO3- reduction with pulsed electrocatalysis” EES Catalysis 2025, 3, 1075-1086.All calculations were performed using spin-polarized density functional theory (DFT) as implemented in the VASP package (the use of open source software QuantumEspresso is also available). The Perdew-Burke-Emzerhof (PBE) functional with a plane-wave cutoff energy of 500 eV was used. For structural optimizations, the Brillouin zone was sampled using a 2 × 2 × 1 k-point grid based on the Monkhorst-Pack scheme, centered at Gamma. The convergence criteria for the force on each atom was set to 0.02 eV/Å, while the electronic structure energy convergence criterion was 10-5 eV. The Grimme D3 method with Becke-Johnson parameters were employed to account for Van der Waals interactions. All calculations were performed in PCM water solvent. The vibrational modes were calculated at 298.15 K to obtain the zero-point energy, entropy, and temperature corrections to enthalpy. Bader charges were considered for the charge transfer analysis.