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

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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–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.

Graphical abstract: A detailed description of the CO molecule adsorbed in InOF-1

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Article information


Submitted
02 Feb 2020
Accepted
16 Mar 2020
First published
16 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

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

B. Landeros-Rivera, I. A. Ibarra, M. L. Díaz-Ramírez, R. Vargas, H. A. Lara-García, J. Garza and A. Martínez, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00579G

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