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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Elsevier
2025-01-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724007630 |
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| author | Muhammad Salman Kiani Abu Bakar Erum Rehman |
| author_facet | Muhammad Salman Kiani Abu Bakar Erum Rehman |
| author_sort | Muhammad Salman Kiani |
| collection | DOAJ |
| description | 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 calculated using optimized lattice constants. KGeH3 and RbGeH3 have the lattice constant of 7.686 (a.u.) and 7.853 (a.u.). The slight increase in the lattice constant of RbGeH3 is due to its larger ionic radii. The gravimetric hydrogen storage capacity Cwt% for KGeH3 and RbGeH3 is 2.58% and 1.84%. The electronic band structures and density of states suggested the metallic nature of both materials. The calculations of Pugh’s ratio, Poisson’s ratio and Cauchy pressure elucidated the brittle nature of XGeH3(X = K,Rb). The quasi harmonic approximation is employed to study thermodynamic properties. The entropy and volume increase with temperature, while Debye temperature decreases as the applied temperature increases. The current study indicates that lead free hydride hydrides XGeH3(X = K,Rb) are potential candidates for hydrogen storage applications. |
| format | Article |
| id | doaj-art-a8f2b7cdbeec4daa9496322491ffeed9 |
| institution | Kabale University |
| issn | 2211-3797 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj-art-a8f2b7cdbeec4daa9496322491ffeed92025-01-18T05:04:30ZengElsevierResults in Physics2211-37972025-01-0168108078First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydridesMuhammad Salman Kiani0Abu Bakar1Erum Rehman2Department of Physics, School of Sciences and Humanities, Astana 010000, KazakhstanCentre of Excellence in Solid State Physics, University of the Punjab, Lahore 54000, Pakistan; Corresponding authors.Department of Mathematics, School of Sciences and Humanities, Astana 010000, Kazakhstan; Corresponding authors.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 calculated using optimized lattice constants. KGeH3 and RbGeH3 have the lattice constant of 7.686 (a.u.) and 7.853 (a.u.). The slight increase in the lattice constant of RbGeH3 is due to its larger ionic radii. The gravimetric hydrogen storage capacity Cwt% for KGeH3 and RbGeH3 is 2.58% and 1.84%. The electronic band structures and density of states suggested the metallic nature of both materials. The calculations of Pugh’s ratio, Poisson’s ratio and Cauchy pressure elucidated the brittle nature of XGeH3(X = K,Rb). The quasi harmonic approximation is employed to study thermodynamic properties. The entropy and volume increase with temperature, while Debye temperature decreases as the applied temperature increases. The current study indicates that lead free hydride hydrides XGeH3(X = K,Rb) are potential candidates for hydrogen storage applications.http://www.sciencedirect.com/science/article/pii/S2211379724007630HydridesGravimetric hydrogen storage capacityThermodynamic propertiesFirst principles |
| spellingShingle | Muhammad Salman Kiani Abu Bakar Erum Rehman First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides Results in Physics Hydrides Gravimetric hydrogen storage capacity Thermodynamic properties First principles |
| title | First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides |
| title_full | First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides |
| title_fullStr | First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides |
| title_full_unstemmed | First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides |
| title_short | First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides |
| title_sort | first principles study on structural elasto mechanical electronic thermodynamic and hydrogen storage properties of xgeh3 x k rb hydrides |
| topic | Hydrides Gravimetric hydrogen storage capacity Thermodynamic properties First principles |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724007630 |
| work_keys_str_mv | AT muhammadsalmankiani firstprinciplesstudyonstructuralelastomechanicalelectronicthermodynamicandhydrogenstoragepropertiesofxgeh3xkrbhydrides AT abubakar firstprinciplesstudyonstructuralelastomechanicalelectronicthermodynamicandhydrogenstoragepropertiesofxgeh3xkrbhydrides AT erumrehman firstprinciplesstudyonstructuralelastomechanicalelectronicthermodynamicandhydrogenstoragepropertiesofxgeh3xkrbhydrides |