Evaluating hydrogen storage potential of NaNbO3-xHx: DFT-based approach

Alternative energy carrier materials are needed since non-renewable energy resources are diminishing at a fast rate. Increasingly, hydrogen storage has gained popularity as a clean energy source. For the first time, NaNbO3-xHx has been explored computationally as a potential material for hydrogen storage using the GGA-PBE approach as implemented in the CASTEP code. Structural, elastic, mechanical, electronic, and optical characteristics have been investigated to evaluate the suitability of the proposed material for hydrogen storage applications. All H-incorporated concentrations are thermodynamical and energetically stable and can be synthesized. Structural parameters vary with varying hydrogen concentrations; however, against each hydrogen concentration, the material maintains cubical geometry. The NaNbO2.7H0.3 show the highest (742.92 GPa) bulk modulus, while NaNbH3 stands with the lowest (52.48 GPa) among all. Standardizing the Poisson ratio reveals a brittle nature except for the X=0.3 composition. With increasing H-incorporation in the structure, the band gap increases (1.624 eV » 2.505 eV) and also causes electronic nature shifting (p-type → n-type); however, the band gap remains indirect over different symmetry points in BZ. Hence, have the potential for numerous optoelectronic applications. Furthermore, optical parameters, dielectric constant, refractive index, extinction coefficient, reflectivity, absorption coefficients, and loss functions are analyzed, which reveal the potential for numerous optoelectronic applications. Hydrogen storage capacity achieved up to 2.48%, allowing this material to be utilized in energy storage systems.