Enhanced hydrogen retention in Ni-filled carbon nanotubes at high temperatures

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-05-22 DOI:10.1016/j.cplett.2025.142177

Utkir Uljayev , Farkhodjon Turaev , Abror Ulukmuradov , Kamoliddin Mekhmonov , Umedjon Khalilov

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Abstract

The development of efficient hydrogen storage materials is crucial for advancing renewable energy technologies. A key challenge lies in enhancing hydrogen adsorption and retention, especially at elevated temperatures, to enable practical applications. To address this, we employed reactive molecular dynamics simulations to investigate the impact of endohedral nickel atoms on hydrogen storage in single-walled carbon nanotubes (SWNTs). Our results demonstrate that increasing nickel content significantly enhances hydrogen adsorption and retention. Specifically, 56 % Ni@SWNTs exhibit a minimal decrease in gravimetric density (0.1 wt%) upon heating to 900 K, compared to a 0.62 wt% decrease for pristine SWNTs. This enhancement stems from stronger chemisorption, reduced desorption rates, and increased electrostatic interactions between hydrogen and carbon atoms due to the presence of nickel. These findings highlight the potential of endohedral nickel in SWNTs for developing efficient hydrogen storage materials.

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高温下镍填充碳纳米管中氢潴留增强

高效储氢材料的开发对于推进可再生能源技术至关重要。一个关键的挑战在于增强氢的吸附和保留，特别是在高温下，以实现实际应用。为了解决这个问题，我们采用反应分子动力学模拟来研究内嵌镍原子对单壁碳纳米管（SWNTs）储氢的影响。我们的研究结果表明，增加镍含量显著提高氢的吸附和保留。具体来说，56% Ni@SWNTs在加热到900 K时，其重量密度下降最小（0.1 wt%），而原始swnt的重量密度下降0.62 wt%。这种增强源于更强的化学吸附，降低的解吸速率，以及由于镍的存在而增加的氢和碳原子之间的静电相互作用。这些发现突出了纳米碳管内嵌镍在开发高效储氢材料方面的潜力。

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

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.