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Insight into the photodegradation mechanism of bisphenol-A by oxygen doped mesoporous carbon nitride under visible light irradiation and DFT calculations

Oxygen doped mesoporous carbon nitride (O-MCN) was successfully synthesized through one-step thermal polymerization of urea and glucose utilizing nanodisc silica (NDS) from rice husk ash as a hard template. The CO2 gas, NH 3 and water vapor produced during the thermal process reshaped the morphology...

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Bibliographic Details
Main Authors: Bukola Shittu, Fatimah, Iqbal, Anwar, Ahmad, Mohammad Norazmi, Yusop, Muhammad Rahimi, Mohamad Ibrahim, Mohamad Nasir, Sabar, Sumiyyah, D. Wilson, Lee, Yuli Yanto, Dede Heri
Format: Article
Language:English
Published: Royal Society of Chemistry (RSC) 2022
Subjects:
QD Chemistry
Online Access:http://irep.iium.edu.my/97540/7/97540_Insight%20into%20the%20photodegradation%20mechanism%20of.pdf
http://irep.iium.edu.my/97540/
https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra00995a
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Summary:Oxygen doped mesoporous carbon nitride (O-MCN) was successfully synthesized through one-step thermal polymerization of urea and glucose utilizing nanodisc silica (NDS) from rice husk ash as a hard template. The CO2 gas, NH 3 and water vapor produced during the thermal process reshaped the morphology and textural properties of the of O-MCN compared to pristine mesoporous carbon nitride (MCN). Highest bisphenol A (BPA) removal achieved under visible light irradiation was 97%, with 60% mineralization ([BPA] ¼ 10 mg L�1 : catalyst dosage ¼ 40 mg L-1 ; pH ¼ 10; 180 min). In addition to mesoporosity, the sub-gap impurity states created from the oxygen doping reduced recombination rate of photogenerated carriers. Holes (h+ ) and superoxide (O2c�) were identified as the predominant active species responsible for the photodegradation process. The photodegradation route was proposed based on the intermediates detected by LC-time-of-flight/mass spectrometry (LC/TOF-MS). The Density of States (DOS) showed that oxygen doping resulted in a higher photoactivity due to the stronger localization and delocalization of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The adsorption pathway of the BPA on the O-MCN and MCN was successfully predicted using the DFT calculations, namely molecular electrostatic potential (MEP), global and local descriptors.

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