Author:
Duan Rudi,Chen Weibin,Chen Ziwei,Gu Jialiang,Dong Zhaoqi,He Beini,Liu Lili,Wang Xidong
Abstract
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.
Funder
National Natural Science Foundation of China
National key research and development plan
Subject
Physical and Theoretical Chemistry,Catalysis,General Environmental Science