Hydrogen storage potential of XNiH3 (X= Sr and Ba) compounds: A comprehensive DFT analysis

초록

The increasing need for sustainable energy solutions emphasizes the significance of effective hydrogen storage materials. This work provides a thorough analysis using density functional theory (DFT) to assess the capacity of XNiH3 (X = Sr and Ba) compounds, where X denotes strontium (Sr) and barium (Ba), for storing hydrogen. We employed the Cambridge Serial Total Energy Package (CASTEP) approach to optimize the geometries and determine the structural, electrical, optical, and mechanical properties of SrNiH3 and BaNiH3. The findings indicate that SrNiH3 demonstrates a higher gravimetric hydrogen storage capacity (2.03 %) in comparison to BaNiH3 (1.52 %). Both compounds exhibit metallic behavior, characterized by the absence of band gaps, which indicates a high level of electrical conductivity. The optical investigations reveal prominent absorption peaks at 25.32 eV for SrNiH3 and 18.82 eV for BaNiH3, accompanied by substantial energy loss functions and refractive behaviors. Based on mechanical studies, it has been determined that both compounds are mechanically stable. However, SrNiH3 exhibits a larger bulk modulus and Young's modulus compared to BaNiH3. The results highlight the potential of SrNiH3 and BaNiH3 as suitable options for storing hydrogen, which can contribute to the progress of clean energy technology.

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