Density functional theory studies the interaction of neopentane with functionalized porous graphene

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-09-09 DOI:10.1007/s11224-024-02378-2
Liying Zhang, Wenda Yan, Dongning He, Yong Fang
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Abstract

Porous graphenes are one of the ideal separation materials. The interaction between neopentane molecule and chemical groups N-, F-, and OH- functionalized single-layer porous graphene model (pore16) was investigated by using first-principles method. The pore size of pore16 modified by one N atom is almost the same (the difference is only 0.006 Å), while the difference of the energy barrier to neopentane is as high as 0.30 eV. For 2Npore16, the energy barrier varies by 0.88 eV, while for 4Npore16, it varies by 0.67 eV. It is evident that as the number of N atoms increases, the energy barrier widens, and this phenomenon is also found in the functionalization of F and OH. The same type and number of functional groups may have different pore sizes, which may result in very different separation properties. Interestingly, adding functionalization leads to the formation of hydrogen bonds in OHpore16, which affects the separation performance of molecule. This implies that not only pore size and shape are the main factors, but also the chemical functionalization of specific sites is the main factor. In general, this study emphasizes an important attraction might be encountered in both the design and modeling of two-dimensional membranes for separating purposes.

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密度泛函理论研究新戊烷与功能化多孔石墨烯的相互作用
多孔石墨烯是理想的分离材料之一。利用第一原理方法研究了新戊烷分子与化学基团 N-、F- 和 OH-官能化的单层多孔石墨烯模型(pore16)之间的相互作用。被一个 N 原子修饰的 pore16 的孔径几乎相同(仅相差 0.006 Å),而与新戊烷的能垒相差高达 0.30 eV。对于 2Npore16 来说,能垒相差 0.88 eV,而对于 4Npore16 来说,能垒相差 0.67 eV。由此可见,随着 N 原子数目的增加,能垒也在扩大,这种现象在 F 和 OH 的官能化中也同样存在。相同类型和数量的官能团可能具有不同的孔隙大小,从而导致截然不同的分离特性。有趣的是,添加官能团会导致在 OH 孔16 中形成氢键,从而影响分子的分离性能。这意味着孔隙大小和形状不仅是主要因素,特定位点的化学官能化也是主要因素。总之,这项研究强调了二维分离膜的设计和建模过程中可能遇到的一个重要问题。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
期刊最新文献
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