XRD of Ca/Al(OH)5 nanoparticles synthesized from natural materials

The dataset associated with the Figure presents the X-ray diffraction (XRD) analysis of the synthesized Ca/Al(OH)₅ nanoparticles. XRD was employed to confirm the phase purity, crystallinity, and nanostructural characteristics of the material, which are critical for its hydrogen storage performance.Data Generation and Experimental BackgroundThe Ca/Al(OH)₅ nanoparticles were synthesized using calcium chloride and aluminum salt precursors with high purity levels of 99.76% and 99.43%, respectively. The ions in these precursors combine under controlled conditions to form the target hydroxide phase.XRD measurements were performed using a Cu Kα radiation source (λ = 1.5406 Å) over a 2θ range of 5°–60°, with a step size of 0.02° and appropriate counting times to ensure high signal-to-noise ratios. These conditions allowed for precise identification of both major and minor diffraction peaks.Description of Data Content and File StructureThe XRD dataset includes:2θ (degrees): Diffraction angle measured during the XRD scan.Intensity (arbitrary units): Measured diffracted X-ray intensity, which reflects the degree of constructive interference from the crystal planes.Peak assignment (hkl): Miller indices corresponding to each observed diffraction peak, providing information about the crystallographic planes present in the Ca/Al(OH)₅ phase.The main diffraction peaks are observed at 11.4° (002), 22.8° (004), 23.5° (112), 31.2° (020), 53.9° (228), and 55.0° (019). These peak positions and relative intensities are in excellent agreement with the standard crystallographic data for the Ca/Al(OH)₅ phase, confirming the successful synthesis of a highly crystalline material with high phase purity.Data Interpretation and SignificanceThe XRD data demonstrate several key structural features:Crystallinity: Sharp and well-defined diffraction peaks indicate a high degree of crystallinity, essential for predictable and stable hydrogen adsorption behavior.Nanocrystallinity: Peak broadening at higher 2θ angles suggests nanoscale crystallite dimensions. Using the Scherrer equation, the average crystallite size was calculated to be approximately 50 nm, which is ideal for maximizing surface-to-volume ratio and providing abundant active sites for hydrogen adsorption.Phase Confirmation: All observed peaks match the Ca/Al(OH)₅ phase, with no significant secondary phases detected, confirming high phase purity of the synthesized nanoparticles.