Identification of the preferential CO and SO2 adsorption sites within NOTT-401

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.