Understanding the Catalytic Site Structure in Metal 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 (PBE-D3) 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 (PBE-D3 + Hubbard correction) geometry optimized coordinates, POSCAR and CONTCAR VASP format, respectively for (Ni)-2(PHI), (Ni-CO)-2(PHI), (Ni2)-2(PHI), (Ni2-CO)-2(PHI), (Ni10O8)-2(PHI), (Ni10O8-CO)-2(PHI), (Ni9(OH)14)-2(PHI), and (Ni9(OH)14)-CO-2(PHI) systems. DFT_Geom_Opt: DFT (PBE0-D3) geometry optimized coordinates, PDB format, for CO, [Ni-(melem)2]2+ singlet spin state (NiPHIcharged_S), [Ni-(melem)2]2+ triplet spin state (NiPHIcharged_T), [(Ni-CO)-(melem)2]2+ singlet spin state from singlet spin state [Ni-(melem)2]2+ optimized geometry (NiPHIcharged_S_CO_S), [(Ni-CO)-(melem)2]2+ singlet spin state from triplet spin state [Ni-(melem)2]2+ optimized geometry (NiPHIcharged_T_CO_S), and [(Ni-CO)-(melem)2]2+ triplet spin state from triplet spin state [Ni-(melem)2]2+ optimized geometry (NiPHIcharged_T_CO_T). 2) DFT-based_MD_Data: 300K_production_run_DFT-based_MD: DFT-based MD 3 ps at 300 K NVT trajectories and energy files from production runs for Free CO, (Ni-CO)-2(PHI) system, (Ni2-CO)-2(PHI) systems 1, 2, and 3, and (Ni10O8-CO)-2(PHI) system, 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 1a: XRD_data.xlsx Figure 4: CO-DRIFTS.xlsx Figure 6c: CHGDIFF.vasp Figure 8b: CHGDIFF.vasp Figure 8d: CHGDIFF.vasp Figure 8f: CHGDIFF.vasp Figure 9f: CHGDIFF.vasp Figure 10: CO-VDOS.xlsx Figure S1: DFT_U_XRD.xlsx Figure S17: DFT-MD_T.xlsx Figure S18: DFT-MD_Pot_E.xlsx Figure S19: DFT-MD_CO_Bond_Length.xlsx Figure S22: DFT-MD_NiC_Bond_Length.xlsx