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

Autor: Shittu FB; School of Chemical Sciences, Universiti Sains Malaysia Minden 11800 Penang Malaysia anwariqbal@usm.my.; The Federal Polytechnic Offa P.M.B 420 Offa Kwara State Nigeria., Iqbal A; School of Chemical Sciences, Universiti Sains Malaysia Minden 11800 Penang Malaysia anwariqbal@usm.my., Ahmad MN; Experimental and Theoretical Research Lab, Department of Chemistry, Kulliyyah of Science, International Islamic University Malaysia Bandar Indera Mahkota 25200 Kuantan Pahang Malaysia mnorazmi@iium.edu.my., Yusop MR; Department of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia 43600 Bangi Malaysia rahimi@ukm.edu.my., Ibrahim MNM; School of Chemical Sciences, Universiti Sains Malaysia Minden 11800 Penang Malaysia anwariqbal@usm.my., Sabar S; Chemical Sciences Programme, School of Distance Education, Universiti Sains Malaysia Minden 11800 Penang Malaysia., Wilson LD; Department of Chemistry, University of Saskatchewan 110 Science Place, Room 165 Thorvaldson Building Saskatoon SK S7N 5C9 Canada., Yanto DHY; Research Center for Applied Microbiology, National Research and Innovation Agency (BRIN) Indonesia dede.heri.yuli.yanto@brin.go.id.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2022 Apr 06; Vol. 12 (17), pp. 10409-10423. Date of Electronic Publication: 2022 Apr 06 (Print Publication: 2022).
DOI: 10.1039/d2ra00995a
Abstrakt: 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 CO 2 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] = 10 mg L -1 : catalyst dosage = 40 mg L -1 ; pH = 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 (O 2 ˙ - ) 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.
Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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