Understanding the Catalytic Site Structure in Nickel Poly(Heptazine Imide) – Crystalline Carbon Nitride: Computational Data and Plots' Raw Data

Computational_Data: 1) DFT-based_Static_Data: DFT_Geom_Opt: Initial and DFT geometry optimized coordinates, POSCAR and CONTCAR VASP format, respectively for (Ni)-2(PHI), (Ni-CO)-2(PHI), (Ni2)-2(PHI), and (Ni2-CO)-2(PHI) systems. DFT+U_Geom_Opt: Initial and DFT+U (Hubbard correction) geometry optimized coordinates, POSCAR and CONTCAR VASP format, respectively for (Ni)-2(PHI), (Ni-CO)-2(PHI), (Ni2)-2(PHI), and (Ni2-CO)-2(PHI) systems. 2) DFT-based_MD_Data: 300K_production_run_DFT-based_MD: DFT-based MD NVT trajectories and energy files from production runs of each equilibrated system at 300 K for (Ni2-CO)-2(PHI) systems 1, 2, and 3, in .xyz and .ener formats, respectively. Plots_Raw_Data: Files in .xlsx, and .vasp, formats with the raw data for the corresponding plots and figures mentioned. Figure 2c: CHGDIFF.vasp Figure 4b: CHGDIFF.vasp Figure 4d: CHGDIFF.vasp Figure 4f: CHGDIFF.vasp Figure 5a: XRD_data.xlsx Figure 6a: DRIFT-IR_data.xlsx Figure 7: DRIFT-IR_vs_VDOS.xlsx Figure S11: MD_Pot_E.xlsx Figure S12: MD_T.xlsx Figure S13: MD_CO_Bond_Lenght.xlsx