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D-BJH:用于表征多孔材料孔径分布的本征模型。

D-BJH: The Intrinsic Model for Characterizing the Pore Size Distribution of Porous Materials.

作者信息

Yang Ming, Wang Yuze

机构信息

Department of Ocean Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, P. R. China.

出版信息

Langmuir. 2024 Oct 1;40(39):20368-20378. doi: 10.1021/acs.langmuir.4c01548. Epub 2024 Sep 16.

Abstract

A novel approach, the differential Barrett-Joyner-Halenda model (D-BJH), is proposed to address the limitations of the traditional BJH model in determining the pore size distribution (PSD). This method integrates multilayer adsorption and capillary condensation processes using advanced numerical techniques, notably, a Galerkin-based framework for solving the differential BJH equations. The D-BJH model offers a precise analytical framework, establishing itself as a benchmark in adsorption theory. It enables accurate PSD calculations and provides robust theoretical support for interpreting adsorption isotherms. Additionally, a simplified D-BJH method allows for direct point-by-point PSD calculation, reducing computational complexity and eliminating cumulative errors inherent in traditional methods like BJH, DH, CI, and VBS. The D-BJH model demonstrates that PSD is directly related to the differential function of the isotherm and pore size concerning relative pressure. Comparative analyses with BJH, DH, and NLDFT models show that D-BJH effectively explains fundamental adsorption mechanisms, such as the "spurious peak" observed in desorption branches. This work expands the applicability of the BJH model, proving that both the D-BJH model and its simplified method are accurate and comprehensive for characterizing the pore structures of microporous and mesoporous materials.

摘要

提出了一种新方法——差分巴雷特-乔伊纳-哈伦达模型(D-BJH),以解决传统BJH模型在确定孔径分布(PSD)方面的局限性。该方法使用先进的数值技术,特别是基于伽辽金的框架来求解差分BJH方程,将多层吸附和毛细管凝聚过程进行了整合。D-BJH模型提供了一个精确的分析框架,成为吸附理论中的一个基准。它能够进行精确的PSD计算,并为解释吸附等温线提供有力的理论支持。此外,一种简化的D-BJH方法允许直接逐点计算PSD,降低了计算复杂度,并消除了传统方法(如BJH、DH、CI和VBS)中固有的累积误差。D-BJH模型表明,PSD与等温线的微分函数以及关于相对压力的孔径直接相关。与BJH、DH和NLDFT模型的对比分析表明,D-BJH有效地解释了基本的吸附机制,如在脱附分支中观察到的“假峰”。这项工作扩展了BJH模型的适用性,证明了D-BJH模型及其简化方法在表征微孔和介孔材料的孔结构方面都是准确且全面的。

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