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突出阳离子交换八面沸石中吸附与扩散之间的反协同作用。

Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites.

作者信息

Krishna Rajamani, van Baten Jasper M

机构信息

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.

出版信息

ACS Omega. 2022 Apr 8;7(15):13050-13056. doi: 10.1021/acsomega.2c00427. eCollection 2022 Apr 19.

DOI:10.1021/acsomega.2c00427
PMID:35474830
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9026072/
Abstract

Using configurational-bias Monte Carlo simulations of adsorption equilibrium and molecular dynamics simulations of guest diffusivities of CO, CH, N, and O in FAU zeolites with varying amounts of extra-framework cations (Na or Li), we demonstrate that adsorption and diffusion do not, in general, proceed hand-in-hand. Stronger adsorption often implies reduced mobility. The anti-synergy between adsorption and diffusion has consequences for the design and development of pressure-swing adsorption and membrane separation technologies for CO capture and N/O separations.

摘要

通过对具有不同额外骨架阳离子（Na或Li）含量的FAU沸石中CO、CH、N和O的吸附平衡进行构型偏置蒙特卡罗模拟以及客体扩散率的分子动力学模拟，我们证明吸附和扩散通常并非同步进行。更强的吸附往往意味着迁移率降低。吸附与扩散之间的反协同作用对用于CO捕集和N/O分离的变压吸附和膜分离技术的设计与开发具有影响。

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