A detailed description of the CO molecule adsorbed in InOF-1. Issue 15 (1st April 2020)

• Record Type: Journal Article
• Authors: Landeros-Rivera, Bruno; Ibarra, Ilich A.; Díaz-Ramírez, Mariana L.; Vargas, Rubicelia; Lara-García, Hugo A.; Garza, Jorge; Martínez, Ana
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 15(2020)
• Page Start: 7969
• Page End: 7974
• Publication Date: 2020-04-01
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp00579g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : CO interacts with the μ2 -OH hydroxo groups of InOF-1 through O–H⋯O hydrogen bonds, and C⋯π interactions by the biphenyl rings. 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.