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Identification of the preferential CO and SO adsorption sites within NOTT-401. | LitMetric

Identification of the preferential CO and SO adsorption sites within NOTT-401.

Phys Chem Chem Phys

Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, C. P. 09340 Ciudad de México, Mexico.

Published: January 2021

AI Article Synopsis

Article Abstract

NOTT-401 was found to be a highly stable adsorbent for SO2 and CO with excellent cyclability and a straightforward regeneration at room temperature. Moreover, the preferential CO binding sites within the MOF material have been identified by experimental in situ DRIFT spectroscopy coupled with DFT and QTAIM calculations. Such preferential CO adsorption sites were correlated to identify the most significant SO2 interactions within NOTT-401. This study sheds light on the role of the thiophene and hydroxo functionality, for a MOF material, in the binding of SO2 or CO.

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Source
http://dx.doi.org/10.1039/d0cp04668jDOI Listing

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