湿度诱导下 Mg-CUK-1 中 CO 的捕获增强。

Humidity-induced CO capture enhancement in Mg-CUK-1.

机构信息

Laboratorio de Fisicoquímica y Reactividad de Superficies (LaFReS), Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior S/N, CU, Coyoacán, 04510, Ciudad de México, Mexico.

出版信息

Dalton Trans. 2018 Nov 13;47(44):15827-15834. doi: 10.1039/c8dt03365j.

DOI:10.1039/c8dt03365j

PMID:30358783

Abstract

Kinetic CO2 adsorption measurements in the water-stable and permanently microporous Metal-organic framework material, Mg-CUK-1, reveal a 1.8-fold increase in CO2 capture from 4.6 wt% to 8.5 wt% in the presence of 18% relative humidity. Thermodynamic CO2 uptake experiments corroborate this enhancement effect, while grand canonical Monte Carlo simulations also support the phenomenon of a humidity-induced increase in the CO2 sorption capacity in Mg-CUK-1. Molecular simulations were implemented to gain insight into the microscopic adsorption mechanism responsible for the observed CO2 sorption enhancement. These simulations indicate that the cause of increasing CO2 adsorption enthalpy in the presence of H2O is due to favorable intermolecular interactions between the co-adsorbates confined within the micropores of Mg-CUK-1.

摘要

在水稳定且具有永久微孔的金属-有机骨架材料 Mg-CUK-1 中进行的 CO2 动力学吸附测量表明，在相对湿度为 18%的情况下，CO2 的捕获量从 4.6wt%增加到 8.5wt%，增加了 1.8 倍。热力学 CO2 吸收实验证实了这种增强效应，而巨正则蒙特卡罗模拟也支持了在 Mg-CUK-1 中水蒸气诱导增加 CO2 吸附能力的现象。实施分子模拟以深入了解导致观察到的 CO2 吸附增强的微观吸附机制。这些模拟表明，在 H2O 存在下 CO2 吸附焓增加的原因是由于 co-吸附剂之间在 Mg-CUK-1 的微孔内的有利的分子间相互作用。