Synergistic binding sites in a metal-organic framework for the optical sensing of nitrogen dioxide.

Del Castillo-Velilla, Isabel; Sousaraei, Ahmad; Romero-Muñiz, Ignacio; Castillo-Blas, Celia; S J Méndez, Alba; Oropeza, Freddy E; de la Peña O'Shea, Víctor A; Cabanillas-González, Juan et al. · Nat Commun · 2023

basic_science · Level V

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Abstract

Luminescent metal-organic frameworks are an emerging class of optical sensors, able to capture and detect toxic gases. Herein, we report the incorporation of synergistic binding sites in MOF-808 through post-synthetic modification with copper for optical sensing of NO<sub>2</sub> at remarkably low concentrations. Computational modelling and advanced synchrotron characterization tools are applied to elucidate the atomic structure of the copper sites. The excellent performance of Cu-MOF-808 is explained by the synergistic effect between the hydroxo/aquo-terminated Zr<sub>6</sub>O<sub>8</sub> clusters and the copper-hydroxo single sites, where NO<sub>2</sub> is adsorbed through combined dispersive- and metal-bonding interactions.