First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides

First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides

The first principles calculations are performed to calculate the structural, elastic, mechanical, phonon, electronic, optical, thermodynamic and hydrogen storage properties of lead free hydrides XGeH3(X = K,Rb). The structural parameters such as bulk modulus, volume and pressure derivative are calcu...

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Bibliographic Details
Main Authors: Muhammad Salman Kiani, Abu Bakar, Erum Rehman
Format: Article
Language:English
Published: Elsevier 2025-01-01
Series:Results in Physics
Subjects:
Hydrides
Gravimetric hydrogen storage capacity
Thermodynamic properties
First principles
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379724007630
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