| Summary: | A tunable and efficient strategy was adopted to synthesize highly porous nano-structured CuO−carbonized composites (Cu<sub>x</sub>O@C) using Cu<sub>3</sub>(BTC)<sub>2</sub> as a sacrificial template. The as-synthesized CuO nanocomposites exhibited hollow octahedral structures, a large surface area (89.837 m<sup>2</sup> g<sup>−1</sup>) and a high proportion of Cu<sub>2</sub>O active sites distributed on a carbon frame. Based on DFT calculations, both the Cu atoms on the surface (Cu<sub>S</sub>) and oxygen vacancy (O<sub>V</sub>) exhibited strong chemical reactivity. On the perfect CuO (111), the Cu<sub>S</sub> transferred charge to O atoms on the surface and SO<sub>2</sub> molecules. A strong adsorption energy (−1.41 eV) indicated the existence of the chemisorption process. On the oxygen-deficient CuO (111), the O<sub>2</sub> preferably adsorbed on O<sub>V</sub> and then formed SO<sub>3</sub> by bonding with SO<sub>2</sub>, followed by the cleavage of the O−O bond. Furthermore, the CuO nanocomposites exhibited an excellent ratio of S/Cu in SO<sub>2</sub> removal experiments compared with CuO nanoparticles produced by coprecipitation.
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