Journal
CHEMICAL PHYSICS LETTERS
Volume 743, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.137184
Keywords
Hydrogen storage; First principle calculations; Electronic properties; Mechanical stability
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In this study, new, lightweight perovskite type hydrides; MgNiH3 (GHD is calculated as similar to 3.51 wt%) and MgCuH3 (GHD is calculated as similar to 3.32 wt%) are investigated. Hydrogen storage, structural, elastic, mechanical, electronic and thermodynamic behaviour of these hydrides are investigated using first principle calculations as a tool. Our elastic and mechanical analysis revealed that these hydrides are mechanically stable and have a ductile nature which is a necessary assessment required for handling materials for transportation. Furthermore, electronic band structures of hydrides indicate metallic characteristics for both hydrides. Many unknown thermodynamic properties of these ternary hydrides are revealed and discussed.
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