2026-10-13T07:47:13Z https://www.scidb.cn/oai

10.57760/sciencedb.37297 2026-06-22T11:26:08Z

2026-06-22 Raw and Processed Data for "Systematic Investigation of Divalent Cation–Substituted Hydroxyapatites: Correlating Metal Species, Structural Evolution, and Catalytic Performance" doi:10.57760/sciencedb.37297 en Research Background & ContextThis dataset contains the experimental and computational raw/processed data associated with the research paper titled "Systematic Investigation of Divalent Cation–Substituted Hydroxyapatites: Correlating Metal Species, Structural Evolution, and Catalytic Performance". This study systematically investigates the catalytic performance of various divalent cation-substituted hydroxyapatites (M-HAp, where M = Ba, Sr, Mg, Fe, Ni, Cu, Zn) for the decomposition of ethyl acetate as a model volatile organic compound (VOC).Data Generation & MethodsThe data were generated through the following characterization and catalytic testing techniques:- X-ray Diffraction (XRD) and Rietveld refinement for crystalline structure and lattice parameter analysis.- Nitrogen (N2), Carbon Dioxide (CO2), and Ammonia (NH3) adsorption-desorption isotherms for surface area, basicity, and acidity evaluations.- Fourier Transform Infrared Spectroscopy (FTIR), including quantitative peak fitting.- Electron Spin Resonance (ESR) for valence state and local structural coordination evaluation.- Gas Chromatography (GC) for evaluating VOC catalytic decomposition activity and durability over multiple reaction cycles.File Content and Naming RulesThe uploaded files are provided in Excel (.xlsx) formats. They are systematically named after the corresponding analytical methods and referenced figure numbers in the associated manuscript:- `XRD.xlsx`: Contains XRD patterns before reaction (Figure 1) and after catalytic reaction (Figure S1).- `Rietveld analysis.xlsx`: Rietveld refinement data for each M-HAp sample (Figure S1).- `N2 adsorption.xlsx`: Nitrogen adsorption-desorption isotherms for BET surface area evaluation (Figure S6).- `CO2_NH3 adsorption.xlsx`: CO2 and NH3 adsorption/desorption curves for surface chemical property analysis (Figure S7).- `FTIR.xlsx`: FTIR spectra of the samples (Figure 5).- `IR fitting.xlsx`: Quantitative peak fitting data for the IR spectra of each M-HAp sample to evaluate local structural disorder.- `GC.xlsx`: GC profiles monitoring catalytic activity at various temperatures (Figure S9).Data Column Name Explanations & Units- `2theta` / `2-theta`: Diffraction angle in degrees (°) for XRD.- `Int. / a.u.` / `observed` / `calculated` / `residual`: Signal intensity in arbitrary units.- `Pressure/ kPa`: Absolute pressure in kilopascals.- `p/p0`: Relative pressure for N2 adsorption.- `amount/cm^3(STP) g^-1` / `Va/cm^3(STP) g^-1`: Volume of gas adsorbed under standard temperature and pressure per gram of catalyst.- `Wavenumber`: Infrared radiation frequency in reciprocal centimeters (cm⁻¹).- `Energy(eV)`: Electron energy level in electron-volts.- `Retention time`: Gas chromatography separation time in minutes.Value and Potential Reuse of the DataThis dataset provides a comprehensive, systematic benchmark for metal-substituted hydroxyapatite materials. It is highly valuable for researchers in materials science, environmental catalysis, and computational chemistry who wish to:1. Re-evaluate or discover universal structural descriptors (e.g., electronegativity and local channel disorder) for advanced catalyst design.2. Utilize these physical property parameters for data-driven materials discovery or machine learning training models of ceramic catalysts.3. Compare experimental adsorption and electronic properties with other noble-metal-free catalytic systems. HAp; VOC; Metal substitution Takumi Watanabe Yunzi Xin Yuping Xu Takashi Shirai PUBLIC https://creativecommons.org/licenses/by-nc/4.0/ dataset http://www.doi.org/10.1038/s41598-021-86992-8 http://www.doi.org/10.1039/D0CY00787K http://www.doi.org/10.2109/jcersj2.18185 Science Data Bank