Mechanistic and Experimental Study of the CuxO@C Nanocomposite Derived from Cu3(BTC)2 for SO2 Removal

Autor:	Rudi Duan, Weibin Chen, Ziwei Chen, Jialiang Gu, Zhaoqi Dong, Beini He, Lili Liu, Xidong Wang
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry DFT calculation copper oxide HKUST−1 SO2 removal flue gas desulfurization Catalysis General Environmental Science
Zdroj:	Catalysts; Volume 12; Issue 7; Pages: 689
ISSN:	2073-4344
DOI:	10.3390/catal12070689
Popis:	A tunable and efficient strategy was adopted to synthesize highly porous nano-structured CuO−carbonized composites (CuxO@C) using Cu3(BTC)2 as a sacrificial template. The as-synthesized CuO nanocomposites exhibited hollow octahedral structures, a large surface area (89.837 m2 g−1) and a high proportion of Cu2O active sites distributed on a carbon frame. Based on DFT calculations, both the Cu atoms on the surface (CuS) and oxygen vacancy (OV) exhibited strong chemical reactivity. On the perfect CuO (111), the CuS transferred charge to O atoms on the surface and SO2 molecules. A strong adsorption energy (−1.41 eV) indicated the existence of the chemisorption process. On the oxygen-deficient CuO (111), the O2 preferably adsorbed on OV and then formed SO3 by bonding with SO2, followed by the cleavage of the O−O bond. Furthermore, the CuO nanocomposites exhibited an excellent ratio of S/Cu in SO2 removal experiments compared with CuO nanoparticles produced by coprecipitation.
Databáze:	OpenAIRE
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