Efficient hydrogen storage in KCaF3 using GGA and HSE approach
Being a renewable and sustainable energy carrier, hydrogen energy has garnered great
interest having some technical barriers related to storage aspects. Hydride materials exhibit …
interest having some technical barriers related to storage aspects. Hydride materials exhibit …
Computational evaluation of KMgO3-xHx as an efficient hydrogen storage material
In this present work, Density Functional Theory (DFT) calculations have been performed for
perovskite KMg O 3− x H x with the GGA-PBE formalism as implemented in the CASTEP …
perovskite KMg O 3− x H x with the GGA-PBE formalism as implemented in the CASTEP …
Investigation SrLiF3-xHx perovskites through ion replacement mechanism for advance solid hydrogen storage systems: A prediction through DFT-based calculations
A Manzoor, MA Ullah, MW Yasin, SSA Gillani… - Journal of Energy …, 2024 - Elsevier
The world is facing two major issues: global warming and diminishing non-renewable
energy resources. To overcome these issues, the scientific community is paying more …
energy resources. To overcome these issues, the scientific community is paying more …
First-principles investigation of the ultra-wide band gap halides perovskite XBeF3 (X= Na, K) with pressure effects
R Song, Y Chen, S Chen, J Zhang, Z Shi - Physica Scripta, 2023 - iopscience.iop.org
Based on the first-principles and quasi-harmonic Debye model, the structure, electronic,
optical and thermodynamic properties of XBeF 3 (X= Na, K) crystals at 0∼ 30 GPa are …
optical and thermodynamic properties of XBeF 3 (X= Na, K) crystals at 0∼ 30 GPa are …
Incorporating perovskites in photovoltaic-powered electrochemical cells for a sustainable future: An inclusive review
Due to the escalating demand for energy across all sectors, traditional energy sources are
proving insufficient to meet our requirements. Moreover, their extensive use is exacerbating …
proving insufficient to meet our requirements. Moreover, their extensive use is exacerbating …
Pressure-induced physical properties of KNbO3 using first-principles calculations for photocatalytic application
The current research work theoretically presents various pressure-induced physical
properties of potassium niobate with a cubic structure of 2× 2× 2 optimized supercell. The …
properties of potassium niobate with a cubic structure of 2× 2× 2 optimized supercell. The …
Effect of potassium on the structural, electronic, and optical properties of CsSrF3 fluro perovskite: First-principles computation with GGA-PBE
Here, we computed ground state structural, electronic, and optical properties for ABX 3 type
Fluro perovskite structure due to enhancing photovoltaic, and owing to solar cell …
Fluro perovskite structure due to enhancing photovoltaic, and owing to solar cell …
A detailed computational study to investigate the influence of metals (Bi, Sn, Tl) substitution on phase transition, electronic band structure and their implications on …
By using first-principles calculations in line with density functional theory, the structural,
electronic, optical, elastic and mechanical properties of pure and substituted PbHfO3 have …
electronic, optical, elastic and mechanical properties of pure and substituted PbHfO3 have …
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 …
diminishing at a fast rate. Increasingly, hydrogen storage has gained popularity as a clean …
First principles computation of insulator–semiconductor–metal transition and its impact on structural, elastic, mechanical, anisotropic and optical properties of CsSrF3 …
ABSTRACT A fluro-perovskite Cesium Strontium Fluoride (CsSrF3) has been explored, for
the first time, in terms of structural, elastic, mechanical, anisotropic, electronic and optical …
the first time, in terms of structural, elastic, mechanical, anisotropic, electronic and optical …