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计算类数据： 1) 基于密度泛函理论（Density Functional Theory, DFT）的静态数据： DFT几何优化（DFT_Geom_Opt）：分别针对(Ni)-2(PHI)、(Ni-CO)-2(PHI)、(Ni₂)-2(PHI)以及(Ni₂-CO)-2(PHI)体系，提供初始结构与经DFT(PBE-D3)优化后的几何坐标，文件格式分别为VASP格式的POSCAR与CONTCAR。 DFT+U几何优化（DFT+U_Geom_Opt）：分别针对(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)以及(Ni₉(OH)₁₄-CO)-2(PHI)体系，提供初始结构与经DFT+U（PBE-D3 + Hubbard修正）优化后的几何坐标，文件格式分别为VASP格式的POSCAR与CONTCAR。 DFT几何优化（DFT_Geom_Opt）：针对CO、单重态自旋的[Ni-(melem)₂]²⁺（NiPHIcharged_S）、三重态自旋的[Ni-(melem)₂]²⁺（NiPHIcharged_T）、以单重态自旋[Ni-(melem)₂]²⁺优化结构为初始的[(Ni-CO)-(melem)₂]²⁺单重态自旋体系（NiPHIcharged_S_CO_S）、以三重态自旋[Ni-(melem)₂]²⁺优化结构为初始的[(Ni-CO)-(melem)₂]²⁺单重态自旋体系（NiPHIcharged_T_CO_S）以及以三重态自旋[Ni-(melem)₂]²⁺优化结构为初始的[(Ni-CO)-(melem)₂]²⁺三重态自旋体系（NiPHIcharged_T_CO_T），提供经DFT(PBE0-D3)优化后的几何坐标，文件格式为PDB格式。 2) 基于DFT的分子动力学（Molecular Dynamics, MD）数据： 300 K生产级DFT基MD模拟：针对游离CO、(Ni-CO)-2(PHI)体系、(Ni₂-CO)-2(PHI)的1、2、3号体系以及(Ni₁₀O₈-CO)-2(PHI)体系，提供300 K定容定温（NVT）系综下3 ps的生产运行轨迹与能量文件，文件格式分别为.xyz与.ener格式。 绘图原始数据：包含对应提及图表所需的原始数据，文件格式为.xlsx与.vasp，具体如下： 图1a：XRD_data.xlsx 图4：CO-DRIFTS.xlsx 图6c：CHGDIFF.vasp 图8b：CHGDIFF.vasp 图8d：CHGDIFF.vasp 图8f：CHGDIFF.vasp 图9f：CHGDIFF.vasp 图10：CO-VDOS.xlsx 补充图S1：DFT_U_XRD.xlsx 补充图S17：DFT-MD_T.xlsx 补充图S18：DFT-MD_Pot_E.xlsx 补充图S19：DFT-MD_CO_Bond_Length.xlsx 补充图S22：DFT-MD_NiC_Bond_Length.xlsx