Insights into the adsorption behavior of tetracycline in various shaped carbon nanopores: Interplay between mass transfer and adsorption

IF 4.8 3区材料科学 Q1 CHEMISTRY, APPLIED Microporous and Mesoporous Materials Pub Date : 2024-05-24 DOI:10.1016/j.micromeso.2024.113197

Zixuan Wang, Yuanyu Wang, Kuai Yu, Ming Zhang, Tao Ding, Liheng Xu

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Abstract

Porous carbon is commonly used in the effective removal of antibiotics from water. The geometry of nanopores plays a vital role in determining the adsorption properties of porous carbon. Aiming to reveal the adsorption mechanism and the dependence on the porous geometry, the mass transfer and adsorption performance of tetracycline (TC) in various shaped carbon nanopores was observed in this study by molecular dynamics (MD) simulation. The results show that the molecular diffusion of water and TC in nanopores is confined than that in bulk solution. The mass transfer in cylindrical through pores (THC) is more efficient than that in blind pores. The accumulated presence probability of TCs within the nanopore of THC is over twice as high as in the blind nanopores. THC exhibits the best adsorption rate and capacity in this study, and the adsorption ability of the blind nannopores follows the order BHC-Cy (cylindrical blind pore) > BHC-Co (conical blind pore) > BHC-Sp (spherical blind pore). Both the cylindrical and bottom surface in BHC-Cy are effective adsorption sites, while the adsorption is seldom found in the bottoms of BHC-Co and BHC-Sp. Surface diffusion of adsorbed TC molecules along the carbon surface was investigated. The sphere-shaped blind pore was found unfavorable for the adsorption of TC from water.

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洞察四环素在各种形状碳纳米孔中的吸附行为：传质与吸附之间的相互作用

多孔碳通常用于有效去除水中的抗生素。纳米孔的几何形状对多孔碳的吸附性能起着至关重要的作用。为了揭示吸附机理及其与多孔几何形状的关系，本研究通过分子动力学（MD）模拟观察了四环素（TC）在不同形状纳米碳孔中的传质和吸附性能。结果表明，水和四环素在纳米孔中的分子扩散比在体液中受到限制。与盲孔相比，圆柱形通孔（THC）中的传质效率更高。TC 在 THC 纳米孔中的累积存在概率是盲纳米孔的两倍多。在本研究中，THC 的吸附率和吸附容量都是最好的，纳米盲孔的吸附能力依次为 BHC-Cy（圆柱形盲孔）> BHC-Co（锥形盲孔）> BHC-Sp（球形盲孔）。BHC-Cy 的圆柱面和底面都是有效的吸附点，而 BHC-Co 和 BHC-Sp 的底面则很少有吸附。研究了吸附的 TC 分子沿碳表面扩散的情况。发现球形盲孔不利于吸附水中的 TC。

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来源期刊

Microporous and Mesoporous Materials 化学-材料科学：综合

CiteScore

10.70

自引率

5.80%

发文量

649

审稿时长

26 days

期刊介绍： Microporous and Mesoporous Materials covers novel and significant aspects of porous solids classified as either microporous (pore size up to 2 nm) or mesoporous (pore size 2 to 50 nm). The porosity should have a specific impact on the material properties or application. Typical examples are zeolites and zeolite-like materials, pillared materials, clathrasils and clathrates, carbon molecular sieves, ordered mesoporous materials, organic/inorganic porous hybrid materials, or porous metal oxides. Both natural and synthetic porous materials are within the scope of the journal. Topics which are particularly of interest include: All aspects of natural microporous and mesoporous solids The synthesis of crystalline or amorphous porous materials The physico-chemical characterization of microporous and mesoporous solids, especially spectroscopic and microscopic The modification of microporous and mesoporous solids, for example by ion exchange or solid-state reactions All topics related to diffusion of mobile species in the pores of microporous and mesoporous materials Adsorption (and other separation techniques) using microporous or mesoporous adsorbents Catalysis by microporous and mesoporous materials Host/guest interactions Theoretical chemistry and modelling of host/guest interactions All topics related to the application of microporous and mesoporous materials in industrial catalysis, separation technology, environmental protection, electrochemistry, membranes, sensors, optical devices, etc.