Mechanistic study of HER and OER catalyzing performance of Ca incorporated <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="bold">K</mml:mi><mml:mi mathvariant="bold">M</mml:mi><mml:mi mathvariant="bold">g</mml:mi><mml:mi mathvariant="bold">O</mml:mi></mml:mrow><mml:mn mathvariant="bold">3</mml:mn></mml:msub></mml:mrow></mml:math> perovskite: A computational approach

Ullah, Muhammad Abaid; Rizwan, Muhammad; Riaz, Khalid

doi:10.1016/j.jpcs.2023.111457

Cited by 6 publications

(1 citation statement)

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“…Thus, high e 1 w ð Þ corresponds to low Eg. [64][65][66][67] The values of e 1 0 ð Þ for the static dielectric constant are 17.52 and 32.32 for the materials RbCrH A material's capacity to transmit electricity in response to light absorption was evaluated using optical conductivity. The change in optical conductivity (real part) of several hydrides as a function of photon energy is shown in Figure 8(a).…”

Section: Compoundsmentioning

confidence: 99%

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

Didi,

Bahhar,

Tahiri

et al. 2024

ChemistrySelect

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In this work, we explore the physical properties of RbXH3 (X=Cr, Zr) perovskite hydrides for solid‐state hydrogen storage. The structural, mechanical, electronic, optical, and hydrogen storage properties were theoretically investigated using density functional theory and CASTEP software. The selected candidates were fully relaxed and optimized in the cubic phase space group Pm‐3 m. The structural phase stability was verified by means of thermodynamic, dynamic and mechanical stabilities. Mechanical analyses based on Poisson's ratio (ν), G/B ratio, and Cauchy pressure show that RbCrH3 and RbZrH3 exhibit brittle behavior with preference of ionic bonding. The electronic structures unveil half‐metallicity in RbCrH3 compound and metallic‐like behavior in RbZrH3. Furthermore, optical calculations were also conducted to gain additional insights into the physical properties of RbXH3 compounds. The gravimetric hydrogen storage (Cwt %) capacities have been calculated as 2.09 wt % and 1.64 wt % for RbCrH3 and RbZrH3, respectively. The hydrogen desorption temperatures have been obtained as 545.11 K and 548.15 K for RbCrH3 and RbZrH3, respectively. Our calculation propose RbCrH3 hydride as potential material for hydrogen storage application.

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Section: Compoundsmentioning

confidence: 99%