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Issue 24, 2019
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Relevance of hydrogen bonding in CO2 capture enhancement within InOF-1: an energy and vibrational analysis

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Abstract

The enhancement of CO2 capture due to the confinement of polar molecules within InOF-1 was previously demonstrated. In particular, the presence of MeOH produced 1.30-fold increase in the total CO2 capture. This was explained before with the presence of hydrogen bonds. However, a detailed analysis of the hydrogen bonds among μ2-OH functional groups, MeOH molecules and CO2 molecules was not elucidated; moreover, the possible mechanisms that could explain the enhancement of the capture were also not explained. In this investigation, the density functional theory (DFT) periodic calculations and experimental in situ DRIFTS results allowed us to postulate four plausible CO2 adsorption mechanisms for MeOH-functionalised InOF-1, which described the hydrogen bonds and rationalised the nature of the CO2 capture enhancement.

Graphical abstract: Relevance of hydrogen bonding in CO2 capture enhancement within InOF-1: an energy and vibrational analysis

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Article information


Submitted
25 Mar 2019
Accepted
24 Apr 2019
First published
24 Apr 2019

Dalton Trans., 2019,48, 8611-8616
Article type
Paper

Relevance of hydrogen bonding in CO2 capture enhancement within InOF-1: an energy and vibrational analysis

H. A. Lara-García, B. Landeros-Rivera, E. González-Zamora, J. Aguilar-Pliego, A. Gómez-Cortés, A. Martínez, R. Vargas, G. Diaz and I. A. Ibarra, Dalton Trans., 2019, 48, 8611
DOI: 10.1039/C9DT01266D

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