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

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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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Authors and Affiliations

  1. Centre for Advanced Studies in Physics, GC University, Lahore, Pakistan

    Syed Farhan Ali Shah, G. Murtaza, Khawar Ismail & Hafiz Hamid Raza

  2. Department of Electronics, GC University, Lahore, Pakistan

    Imran Javed Khan

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Contributions

Conceptualization, SFAS; Methodology, KI and HHR; Software, KI and SFAS; Validation, GM; Formal Analysis, HR and IJK; Investigation, SFAS; Resources, GM; Data Curation, SFAS and IJK; Writing-Original Draft Preparation, SFAS and KI; Writing-Review & Editing, HHR; Visualization, GM and HHR; Supervision, GM; Project Administration, GM; Funding Acquisition, No,

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Correspondence to G. Murtaza or Hafiz Hamid Raza.

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Shah, S.F.A., Murtaza, G., Ismail, K. et al. First principles investigation of transition metal hydrides LiXH3 (X = Ti, Mn, and Cu) for hydrogen storage. J Comput Electron 22, 921–929 (2023). https://doi.org/10.1007/s10825-023-02065-1

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