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Journal of Computational Electronics
Published in:

20-06-2023

First principles investigation of transition metal hydrides LiXH3 (X = Ti, Mn, and Cu) for hydrogen storage

Authors: Syed Farhan Ali Shah, G. Murtaza, Khawar Ismail, Hafiz Hamid Raza, Imran Javed Khan

Published in: Journal of Computational Electronics | Issue 4/2023

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Abstract

Renewable energy prices are decreasing, making it easier to make energy systems that are good for the environment. High-density storage for renewable energy is possible with hydrogen. This work focuses on the theoretical study of LiXH3 (where X = Ti, Mn, and Cu), including their structural, electronic, mechanical, thermoelectric, and hydrogen storage properties, using first-principles calculations. LiCuH3 is more stable than LiMnH3 and LiTiH3, based on the optimization graph. The electronic properties show the metallic nature of these studied hydrides. Born’s criterion indicates that all studied hydrides are brittle for various mechanical applications. LiTiH3, LiMnH3, and LiCuH3 are all thought to be able to store hydrogen with gravimetric storage capacities of 5.22%, 4.66%, and 4.11%, respectively. Based on how their thermoelectric properties change with temperature, all the materials under study can absorb heat energy, which shows that they are both electrically and thermally conductive.
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Metadata
Title
First principles investigation of transition metal hydrides LiXH3 (X = Ti, Mn, and Cu) for hydrogen storage
Authors
Syed Farhan Ali Shah
G. Murtaza
Khawar Ismail
Hafiz Hamid Raza
Imran Javed Khan
Publication date
20-06-2023
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 4/2023
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-023-02065-1

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