Efficient reduction of organic pollutants by novel magnetic Bi2S3/NiCo2O4 MOF- derived composite: Exprimental and DFT investigation

Novel Bi2S3/NiCo2O4 nanocomposites (BS/NCO) with various mass ratios were prepared using NiCo-MOF as precursor. The morphology, composition and structure of the as-prepared catalysts were studied by different techniques such as FE-SEM, EDX, XRD, FT-IR, VSM and BET. The as-synthesized composite with 20 % Bi2S3 (%20 BS/NCO) demonstrated the best performance in reduction reaction of 4-nitrophenol (4 -NP). The enhanced catalytic activity of %20 BS/NCO composite compared to the Bi2S3 and NiCo2O4 can be assigned to the optimized synergistic effects between the two pristine materials. Thermodynamic parameters and the activation energy of the reaction in the presence of %20 BS/NCO composite were cal-culated by conducting the reaction in various temperatures. Moreover, DFT calculations was used to explore the mechanism of 4-NP reduction in the presence of BS/NCO composite. BS/NCO composite was also used in catalytic reduction of organic dyes.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, novel Bi2S3/NiCo2O4 nanocomposites (BS/NCO) were prepared using NiCo-MOF as a precursor. The morphology, composition, and structure of the catalysts were characterized by various techniques. The 20% Bi2S3 (%20 BS/NCO) composite showed the best catalytic performance in the reduction reaction of 4-nitrophenol (4-NP). The improved catalytic activity of the %20 BS/NCO composite can be attributed to the optimized synergistic effects between the two pristine materials. Thermodynamic parameters and the activation energy of the reaction were calculated, and DFT calculations were used to explore the mechanism of 4-NP reduction in the presence of the BS/NCO composite. Furthermore, the BS/NCO composite was applied in the catalytic reduction of organic dyes.