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

IF 4.8 3区材料科学 Q1 CHEMISTRY, APPLIED Microporous and Mesoporous Materials Pub 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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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.