This investigation reveals strong hydrogen storage capacities and unique mechanical properties in lithium-based hydrides, highlighting their multifunctional potential.
Key Points
The aim is to explore the physical properties of lithium-based triel hydrides for multifunctional applications including hydrogen storage.
DFT-based first principles framework used
GGA-PBE approximation applied in calculations
Structural, thermodynamic, and mechanical properties assessed
Optoelectronic properties calculated using density functional perturbation theory
Hydrogen storage capacities range from 2.24% to 17% based on the hydride type
Band gap values indicate insulator characteristics, with values between 2.24 eV and 6.122 eV
Materials show significant anisotropy and mechanical stability, suitable for practical applications.