Adsorption Characteristics of Various Gases on Li- and Na-Decorated C24N24 Nanocages: A Computational Study

IF 2 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2025-07-28 DOI:10.1002/qua.70088

R. A. Taha, A. S. Shalabi, M. M. Assem, Kamal A. Soliman

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Abstract

This study explores the adsorption properties of Li- and Na-decorated C₂₄N₂₄ nanocages and their interactions with SO₂, SCO, H₂S, CS₂, HCHO, and CH₄ gas molecules. The introduction of Li and Na atoms significantly enhances gas adsorption due to increased binding energies and modified electronic properties. The adsorption of SO₂, SCO, H₂S, CS₂, HCHO, and CH₄ on Li-and Na-decorated C₂₄N₂₄ demonstrates varying interaction strengths compared to pristine C₂₄N₂₄. The decorated nanocages exhibit altered electronic structures, with changes in energy gaps and charge transfer upon gas adsorption. Frontier molecular orbital analysis indicates improved reactivity, suggesting potential suitability for gas sensing applications. However, recovery times reveal limitations in sensing abilities for certain gases. The ΔG for all gases adsorbed on C₂₄N₂₄, Li- and Na-decorated C₂₄N₂₄ at 298.15 K and 1 atm are nonspontaneous, except for SO₂ and HCHO on Li- and Na-decorated C₂₄N₂₄. The results demonstrate that Li- and Na-decorated C₂₄N₂₄ nanocages exhibit high sensitivity and fast desorption for SO₂, highlighting their potential for practical gas sensing applications.

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不同气体在Li和na修饰C24N24纳米笼上的吸附特性：计算研究

本研究探讨了Li和na修饰的C24N24纳米笼的吸附性能及其与SO2、SCO、H2S、CS2、HCHO和CH4气体分子的相互作用。由于Li和Na原子的引入增加了结合能和改变了电子性质，从而显著增强了气体吸附。与原始C24N24相比，li和na修饰C24N24对SO2、SCO、H2S、CS2、HCHO和CH4的吸附表现出不同的相互作用强度。修饰后的纳米笼的电子结构发生了改变，吸附气体时的能隙和电荷转移发生了变化。前沿分子轨道分析表明其反应性有所改善，表明其具有潜在的气敏应用潜力。然而，恢复时间揭示了对某些气体的传感能力的局限性。在298.15 K和1atm下，除SO2和HCHO吸附在Li-和na修饰的C24N24上外，其余气体的ΔG均为非自发的。结果表明，Li和na修饰的C24N24纳米笼对SO2具有高灵敏度和快速解吸，突出了其实际气敏应用的潜力。

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

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.