Unlocking selective desulfurization: A molecular simulation dive into thiophene-benzene competition on HY zeolite

IF 4.7 3区材料科学 Q1 CHEMISTRY, APPLIED Microporous and Mesoporous Materials Pub Date : 2025-03-15 Epub Date: 2025-01-03 DOI:10.1016/j.micromeso.2024.113486

Huimin Zheng , Jiayue Niu , Yinan Liu , Shenfei Bai , Jing Ji , Shilin Tian , Zheyuan Tang

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Abstract

In gasoline deep desulfurization, the adsorption desulfurization technology encounters challenges due to the strong competitive interactions between aromatic molecules and thiophene compounds. This study investigates the competitive adsorption mechanism of benzene/thiophene mixtures in HY zeolites using molecular simulation at wide temperatures across full-loading spectra. The findings suggest that increasing the adsorption temperature can enhance thiophene selectivity by adjusting the interaction strength between the adsorbate and the zeolite framework. At loadings surpassing 40 molecules/UC, there is a fundamental shift in the competitive adsorption behavior of benzene and thiophene, impacting thiophene selectivity. The transition in competitive adsorption mechanisms is influenced by various factors, including the redistribution of adsorption sites, changes in adsorption energies, and the surface properties and pore structure of the zeolite framework. This research lays the theoretical groundwork for modifying the surface and mesoporous structure of zeolite frameworks to optimize adsorption behavior for improved thiophene selectivity in confined systems.

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解锁选择性脱硫：HY沸石上噻吩-苯竞争的分子模拟

在汽油深度脱硫中，由于芳香族分子与噻吩类化合物之间存在强烈的竞争相互作用，吸附脱硫技术面临挑战。本研究利用分子模拟技术研究了苯/噻吩混合物在HY沸石中的竞争吸附机理。研究结果表明，提高吸附温度可以通过调节吸附物与沸石骨架的相互作用强度来提高噻吩的选择性。当负载超过40分子/UC时，苯和噻吩的竞争吸附行为发生了根本性的变化，影响了噻吩的选择性。竞争吸附机制的转变受到多种因素的影响，包括吸附位点的重新分配、吸附能的变化以及沸石骨架的表面性质和孔隙结构。本研究为修饰分子筛框架的表面和介孔结构以优化吸附行为以提高噻吩在受限体系中的选择性奠定了理论基础。

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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.