近日，广东工业大学环境健康与污染控制研究院、环境科学与工程学院安太成教授团队在环境知名期刊Environmental Science: Nano (2025, 12，1230-1239)上发表了题为“Mechanistic insights into different types of typical VOC adsorption on monolayer MoS₂ via first-principles approaches ”的研究论文。该研究主要通过第一性原理密度泛函理论计算，探讨了石化行业八种典型低分子量VOCs (C ≤ 8 atoms, 包括烷烃、烯烃、炔烃、醇类、醛类、羧酸、酮类和芳香烃)在二硫化钼单层吸附剂上的吸附行为及其吸附机制。研究发现: MoS₂单层吸附剂不仅可以提供丰富的吸附位点，而且对不同类型的VOC分子表现出明显的吸附响应差异性。同时研究还发现对于同一种类型VOCs，随着其碳链长度的增加，吸附能也随之增加。进一步研究，我们发现通过电子结构和电荷分析，阐明了不同VOCs分子的吸附能与特定VOC种类和碳链长度之间的结构活性关系。本研究强调了MoS₂作为一种高效选择性VOC吸附材料的潜力和可行性，同时为开发高性能VOC吸附材料提供了一定的理论框架。

近年来，石化行业排放的大气挥发性有机化合物对人类健康和全球生态环境造成了严重威胁。在现有的挥发性有机化合物减排方案中，吸附是一种极具潜力的环境污染控制技术。但是，目前对石化行业排放的不同类型的VOCs吸附行为和潜在的吸附机制及其差异性还不清楚。因此，本文通过密度泛函理论计算，从电子和原子水平上研究了石化行业排放的8种典型VOCs（C≤8个原子，包括烷烃、烯烃、炔烃、醇类、醛类、羧酸类、酮类和芳烃）在单层MoS₂上的吸附行为。旨在研究不同类型VOCs的吸附差异性，以及特定VOC类别中碳链长度对其吸附行为的影响。结果表明：二硫化钼单层独特的结构特性不仅提供了优异的吸附能力，而且对上述8种类型VOC表现出明显的吸附差异性：烷烃<芳香烃<炔<醛<酮<烯<醇<羧酸。此外，对于特定种类的VOCs，吸附能随碳链长度的增加而增加，且其吸附能趋势符合拟合曲线：E_ads= -0.13X - 0.12（eV），其中X为碳原子数。进一步，我们通过差分电荷密度、态密度和Mulliken电荷分析，阐明了吸附能与特定VOC种类和碳链长度之间的结构活性关系。我们的研究强调了二硫化钼作为一种有前途的选择性VOC吸附材料的潜力和可行性，同时也为开发高性能VOC吸附剂提供了理论框架。

论文网址：https://doi.org/10.1039/D4EN00953C

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英文摘要：

Volatile organic compounds (VOCs) in the atmosphere emitted from industrial activities are stirring concern due to the serious threats to human health and global environmental over the recent years. Among the available VOC abatement options, adsorption technology has emerged as an appealing candidate for VOC removal from the contaminated air, yet little is known about the variation in adsorption trends and the underlying adsorption mechanism for different types of VOC species. Herein, the adsorption of eight typical types of VOCs (C ≤ 8 atoms) emitted from the petrochemical industry was investigated by density functional theory (DFT) calculations at the electronic and atomic level on monolayer MoS₂, including alkanes, alkenes, alkynes, alcohols, aldehydes, carboxylic acids, ketones and aromatic hydrocarbons. Our research aims to investigate the adsorption behaviors of various types of VOCs, including those with different carbon chain lengths within the same VOC category. It shows that the unique structural properties of MoS₂ monolayer not only provide excellent adsorption capabilities but also exhibited distinct responses to the eight aforementioned VOC types. The adsorption energy of VOCs exhibits a distinct hierarchical order: alkanes < aromatic hydrocarbons < alkynes < aldehydes < ketones < alkene < alcohols< carboxylic acids, with the adsorption energy spanning from -0.25 to -1.19 eV. For different VOC adsorption systems, the distance between the rightmost peak of the density of states (DOS) and the Fermi level ranges from -1.42 to -0.17 eV. Additionally, for a given type of VOCs, it was observed that an increase in the carbon chain length correlates with an increase in adsorption energy, while a predictive fitting curve was derived for the adsorption energy of VOCs, expressed as E_ads/eV = -0.13X - 0.12 with X being the number of carbon atoms. Through a comprehensive analysis involving charge density differences, DOS and Mulliken charge analysis, we elucidated the underlying mechanisms that correlate adsorption energy with both the specific VOC species and the carbon chain length. Our research highlights the potential and feasibility of MoS₂ as a promising candidate for selective VOC adsorption, while also providing a theoretical framework for the development of high-performance VOC adsorbents.