一氧化碳分子在 InOF-1 中吸附的详细描述。

A detailed description of the CO molecule adsorbed in InOF-1.

机构信息

Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa. AP Postal 55-534, CP 09340, CDMX, Mexico.

Laboratorio de Fisicoquímica y Reactividad de Superficies (LaFReS), Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, CP 04510, CDMX, Mexico.

出版信息

Phys Chem Chem Phys. 2020 Apr 15;22(15):7969-7974. doi: 10.1039/d0cp00579g.

DOI:10.1039/d0cp00579g

PMID:32236261

Abstract

CO is extremely toxic to humans since it can combine with haemoglobin to form carboxy-haemoglobin that reduces the oxygen-carrying capacity of blood. Metal-organic frameworks (MOFs), in particular InOF-1, are currently receiving preferential attention for the separation and capture of CO. In this investigation we report a theoretical study based on periodic density-functional-theory (DFT) analysis and matching experimental results (in situ DRIFTS). The aim of this article is to describe the non-covalent interactions between the functional groups of InOF-1 and the CO molecule since they are crucial to understand the adsorption mechanism of these materials. Our results show that the CO molecule mainly interacts with the μ2-OH hydroxo groups of InOF-1 through O-HO hydrogen bonds, and Cπ interactions by the biphenyl rings of the MOF. These results provide useful information on the CO adsorption mechanisms in InOF-1.

摘要

一氧化碳对人体有剧毒，因为它可以与血红蛋白结合形成降低血液携氧能力的羧基血红蛋白。金属有机骨架（MOFs），特别是 InOF-1，目前因其对 CO 的分离和捕获而受到特别关注。在这项研究中，我们报告了一项基于周期性密度泛函理论（DFT）分析和匹配实验结果（原位 DRIFTS）的理论研究。本文的目的是描述 InOF-1 的官能团与 CO 分子之间的非共价相互作用，因为它们对于理解这些材料的吸附机制至关重要。我们的结果表明，CO 分子主要通过 O-HO 氢键与 InOF-1 的 μ2-OH 羟基质子相互作用，并通过 MOF 的联苯环与 CO 分子发生 Cπ 相互作用。这些结果为 InOF-1 中 CO 吸附机制提供了有用的信息。