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A detailed description of the CO molecule adsorbed in InOF-1
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2020/03/16 , DOI: 10.1039/d0cp00579g
Bruno Landeros-Rivera 1, 2, 3, 4, 5 , Ilich A. Ibarra 5, 6, 7, 8, 9 , Mariana L. Díaz-Ramírez 5, 6, 7, 8, 9 , Rubicelia Vargas 1, 2, 3, 4, 5 , Hugo A. Lara-García 5, 8, 10 , Jorge Garza 1, 2, 3, 4, 5 , Ana Martínez 5, 7, 8, 9
Affiliation  

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–H⋯O hydrogen bonds, and C⋯π interactions by the biphenyl rings of the MOF. These results provide useful information on the CO adsorption mechanisms in InOF-1.

中文翻译:

InOF-1中吸附的CO分子的详细描述

一氧化碳对人体具有极大的毒性,因为它可以与血红蛋白结合形成羧基血红蛋白,从而降低血液的携氧能力。金属有机框架(MOF),特别是InOF-1,目前正受到CO分离和捕获的优先关注。在这项研究中,我们报告了基于周期性密度泛函理论(DFT)分析和匹配实验的理论研究。结果(原位DRIFTS)。本文的目的是描述InOF-1和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理至关重要。我们的结果表明,该分子CO主要与μ相互作用2InOF-1的-OH羟基通过O–H⋯O氢键以及MOF的联苯环与C⋯π相互作用。这些结果提供了有关InOF-1中CO吸附机理的有用信息。
更新日期:2020-04-15
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