Ab-initio exploration of unique and substantial computational properties of double hydrides Cs2CaTlH6, Cs2SrTlH6, & Cs2BaTlH6, for the computational manufacturing of hydrogen fuel cell: A DFT study

Abstract

In the present article, the DFT based computational manufacturing for hydrogen fuel cell has been performed because hydrogen storage applications as one of the utmost explored research fields of the modern era. The discovery of novel and potential hydride perovskites materials has developed the current attention for hydrogen fuel cell and related applications. The double hydride perovskite Cs2CaTlH6, Cs2SrTlH6, Cs2BaTlH6 materials are promising for the computational manufacturing of hydrogen fuel cell because calculated tolerance factors for the considered materials are listed as Cs2CaTlH6 (0.90) > Cs2SrTlH6 (0.86) > Cs2BaTlH6 (0.84) illustrating the structure stability and compatibility along with metallic electronic behavior favorable for hydrogen storage devices. The mechanical parameters for the considered materials are also calculated to encounter the Born reliability, stability and compatibility criterion. The Pugh's ratio, poison coefficient and Cauchy pressure calculations confirmed the brittle character favorable for hydrogen fuel cell. Furthermore, gravimetric ratios recommended that the considered materials are suitable and favorable for hydrogen fuel cell as hydrogen fuel can sustain for longer time and contribute extraordinary assistances in transportation handling applications and multiplicity of power. In addition, the considered materials are thermodynamic and vibrational symmetry as no soft (imaginary) mode of phonon in dispersion curve is observed. In short, the considered materials Cs2CaTlH6, Cs2SrTlH6, Cs2BaTlH6 are novel, significant and potential candidates for the hydrogen fuel cell and motivate the experimental researcher to synthesize these materials for experimental manufacturing of hydrogen fuel cell to meet the energy demand of the present day.