Cobalt Oxide on a Nanoporous TUD-1 Catalyst for Methylene Blue Dye Interaction DFT Studies and Degradation

Pachamuthu, Muthusamy Poomalai1; Baskaran, Sambath2; Manivannan, Chandrakumar1; Kishore, Somasundaram Chandra3; Bellucci, Stefano4; Boopathy, Ramasamy5

2021-09-01

10.3390/sym13091754

SYMMETRY-BASEL   影响因子和分区

2073-8994

Fenton and Fenton-like advanced oxidation processes (AOP) have been substantially utilized in wastewater treatment for the removal of organic contaminants. The present investigation explores the catalytic activity of cobalt dispersed over nanoporous silicate material (CoO/TUD-1), TUD-1, for the Fenton-type degradation of methylene blue (MB) dye present in wastewater, with hydrogen peroxide (H2O2) as an oxidant. The catalyst, which was prepared using the hydrothermal method, was characterized using analytical and spectroscopic techniques, such as X-ray diffraction (XRD), N-2 adsorption-desorption isotherms, UV-visible diffuse reflectance (DR), scanning electron microscope (SEM), transmission electron microscopy (TEM) and Fourier transform infrared (FTIR). The results indicated that the CoO/TUD-1 possessed three-dimensional structures with a high surface area and a pore diameter capable of the uniform dispersion of cobalt species. Density functional theory (DFT) simulations were performed to study the most stable tetra coordinate adsorption configuration of a single Co atom on amorphous SiO2. To understand the geometric and electronic structure of this configuration, electron density differences, Bader charge, and partial density of states were examined. The results obtained from the DFT calculations confirmed the occurrence of electron transfer from the Co atom to the amorphous SiO2. The calculated adsorption energy was found to be -1.58 eV, which indicated that the MB dye was strongly adsorbed by parallel configuration mode and degraded more easily. Further, the addition of a 0.1g/L dose of the prepared CoO/TUD degraded the MB dye effectively (similar to 95%) within 240 min of contact. Thus, CoO/TUD-1 is a potential material for the removal of organic contaminants and the degradation of dyes in wastewater treatment.

mesoporous TUD-1 methyl blue degradation density functional theory

SCI

英语

通讯

Science & Technology - Other Topics

Multidisciplinary Sciences

WOS:000701092000001

MDPI

Web of Science

1.Bannari Amman Inst Technol, Dept Chem, Sensors Lab, Sathyamangalam 638401, India
2.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Peoples R China
3.Saveetha Univ, Saveetha Sch Engn, Saveetha Inst Med & Tech Sci SIMTS, Dept Biomed Engn, Chennai 602105, Tamil Nadu, India
4.Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy
5.CSIR Inst Minerals & Mat Technol, Environm & Sustainabil Dept, Bhubaneswar 751013, India

Pachamuthu, Muthusamy Poomalai,Baskaran, Sambath,Manivannan, Chandrakumar,et al. Cobalt Oxide on a Nanoporous TUD-1 Catalyst for Methylene Blue Dye Interaction DFT Studies and Degradation[J]. SYMMETRY-BASEL,2021,13(9).

Pachamuthu, Muthusamy Poomalai,Baskaran, Sambath,Manivannan, Chandrakumar,Kishore, Somasundaram Chandra,Bellucci, Stefano,&Boopathy, Ramasamy.(2021).Cobalt Oxide on a Nanoporous TUD-1 Catalyst for Methylene Blue Dye Interaction DFT Studies and Degradation.SYMMETRY-BASEL,13(9).

Pachamuthu, Muthusamy Poomalai,et al."Cobalt Oxide on a Nanoporous TUD-1 Catalyst for Methylene Blue Dye Interaction DFT Studies and Degradation".SYMMETRY-BASEL 13.9(2021).