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关于SF₆/N₂被共价三酶框架选择性吸附的理论研究

Chengfeng Liang¹, Shumin Chen¹, Rui Zhao²

¹Department of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Fuzhou University, Fuzhou 350116, P. R. China. xyin65@fzu.edu.cn.

Physical chemistry chemical physics : PCCP

|October 15, 2025

概括

具有楼梯式堆叠 (SS) 的共价三酶框架显示了硫六化物 (SF₆) 和 (N₂) 分离的优越性能. 在SS堆叠的CTF中优化的孔径大小提高了SF吸附和选择性,这对于可持续的温室气体管理至关重要.

科学领域:

材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.
环境科学环境科学

背景情况:

六化硫 (SF) 是一种有着重要的工业应用的强有力的温室气体.
在双碳目标下,对SF₆的可持续利用和管理至关重要.
共价有机框架 (COF) 对气体分离应用具有前景.

研究的目的:

为了研究二维堆叠模式 (AA,AB,SS) 在共价三酶框架 (CTF) 中对SF₆/N₂吸附和分离的影响.
为选择性SF₆吸附确定具有最佳孔状特征的CTF结构.
阐明CTF中SF₆/N₂的吸附机制.

主要方法:

在四个具有不同二维堆叠模式 (AA,AB,SS) 的CTF中进行计算选.
大法典蒙特卡罗 (GCMC) 模拟用于预测吸附和选择性.
对孔径大小,孔隙性,表面积,吸附快照,电荷密度差异 (CDD) 和基于赫什菲尔德分区 (IGMH) 的独立梯度模型的分析.

主要成果:

由于最佳孔径大小,CTF-FUM-SS表现出最高的SF₆/N₂选择性 (2321.738在1巴) .
与AA和AB堆叠相比,阶梯式堆叠 (SS) 显示出优异的选择性吸附.
SS堆叠的CTF显示出更高的SF₆吸附能力,尽管孔径和表面积略有减少.
孔径大小的优化和孔径形状的修改增强了SF吸附强度和和动力学.

结论:

2D堆叠模式显著影响CTF的SF₆/N₂分离性能.
类似楼梯的堆叠 (SS) 为设计高性能COF提供了一个有前途的策略,用于SF捕获.
定制CTF中的孔状特征对于高效的气体分离和可持续的温室气体管理至关重要.

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