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

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Computational Electronics Pub Date : 2023-06-20 DOI:10.1007/s10825-023-02065-1

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

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引用次数: 2

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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过渡金属氢化物LiXH3 (X = Ti, Mn和Cu)储氢第一性原理研究

可再生能源价格正在下降，这使得制造对环境有益的能源系统变得更加容易。氢可以实现可再生能源的高密度存储。这项工作的重点是LiXH3(其中X = Ti, Mn和Cu)的理论研究，包括它们的结构，电子，机械，热电和储氢性能，使用第一性原理计算。从优化图来看，LiCuH3比LiMnH3和lith3更稳定。电子性质表明了所研究的氢化物的金属性质。玻恩准则表明，所研究的所有氢化物在各种机械应用中都是脆性的。liht3、LiMnH3和LiCuH3被认为能够储存氢，其重量储存容量分别为5.22%、4.66%和4.11%。根据热电性质随温度的变化，所研究的材料都能吸收热能，这表明它们具有导电性和导热性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.