Data of "Chelation Drives Surface Substitution in Hybrid-MXenes"

This dataset consists of DFT optimized structures (.poscar), VASP input and output files (INCAR, OUTCAR), AIMD trajectory (XDATCAR), and VISION INS experimental and simulated spectra files (.dat) with normal phonon modes file (.phonon) associated with the paper "Chelation Drives Surface Substitution in Hybrid-MXenes" by V. Khokhar, Y.-H. Kim, A. R. M. Shawon, F. Karimi, D. Zangeneh, Y. Cheng, C. Liu, M. L. Martins, A. S. Filatov, R. F. Klie, A. J. Rossini, J. S. Anderson, D. V. Talapin, and D. Jiang (Angew. Chem. Int. Ed. 2026, e6432447, https://doi.org/10.1002/anie.6432447). The dataset contains DFT-optimized structures used for the C-lattice in Figures 2B and 2C; experimental and simulated INS spectra used in Figure 3A; normal phonon modes file for representative vibrational modes in Figures 3B and 3C; and structures and OUTCAR files used for reaction energy calculations in Figure 4. The dataset also includes an AIMD simulation trajectory file, XDATCAR_Ti3C2_en_AI_AIMDtraj_600K-fig5 of Ti3C2(en) with a monolayer of bidentate en ligands in the AI mode in the NVT ensemble at 600K (Figure 5), and INCAR files for geometry optimizations (INCAR_opt), AIMD simulations (INCAR_AIMD), and NEB calculations (INCAR_NEB). The MXene structures are named as Ti3C2Brx_en_y_mode-figN.poscar, where x and y denote different Br and en (ethylenediamine-derived ligands) coverages on the Ti3C2 MXene surface. The en-derived ligands can have 5 binding modes on the surface- A: Amido (NH2C2H4NH-), I: Imido (NH2C2H4N-), AA: Amido-Amido (-NHC2H4NH-), AI: Amido-Imido(-NHC2H4N-), and II: Imido-Imido(-NC2H4N-). A and I are monodentate modes, whereas AA, AI, and II are bidentate modes.