An in-depth theoretical exploration of metalloborospherene-based sensors for selective CO2 capture from gas mixtures

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-09-16 DOI:10.1016/j.comptc.2025.115482

Akbar Omidvar , Fateme Esmaili

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Abstract

Density functional theory (DFT) calculations are performed to investigate metalloborospherenes, La₃B₁₈ and La₃B₁₈⁻ nanoclusters, as high-efficiency materials for gas sensing applications. The main objective of this study is to assess the ability of metalloborospherenes to detect and capture CO₂ from gas mixtures, including O₂, N₂, H₂, CO, and NO. Our results reveal that CO₂ adsorption significantly alters the electronic structure of La₃B₁₈⁻, whereas O₂, N₂, H₂, NO, and CO adsorption exhibit negligible effects. CO₂ adsorption results in a significant enhancement of the band gap, increasing by approximately 39 % for La₃B₁₈ and 85 % for La₃B₁₈⁻ nanoclusters. This adsorbate-induced modulation of the band gap directly influences the sensor's electrical conductivity. The resulting change in conductivity generates an electrical signal, thereby enabling the detection of CO₂ presence. Further analysis was conducted on the application of oriented external electric fields to enhance sensor recovery.

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从气体混合物中选择性捕获二氧化碳的基于金属硼球烯传感器的深入理论探索

密度泛函理论（DFT）计算研究了金属硼球，La3B18和La3B18 -纳米团簇，作为气敏应用的高效材料。本研究的主要目的是评估金属球状体检测和捕获气体混合物中CO2的能力，包括O2、N2、H2、CO和NO。结果表明，CO2吸附显著改变了La3B18−的电子结构，而O2、N2、H2、NO和CO吸附的影响可以忽略不计。二氧化碳吸附导致带隙显著增强，La3B18纳米簇的带隙增加约39%，La3B18 -纳米簇的带隙增加约85%。这种吸附诱导的带隙调制直接影响传感器的导电性。由此产生的电导率变化产生电信号，从而能够检测CO2的存在。进一步分析了定向外电场在提高传感器回收率方面的应用。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.