Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight
The nanostructured, inner-coupled Bismuth oxyhalides (BiOX0.5X'(0.5); X, X' = Cl, Br, I; X/=X') heterostructures were prepared using Quercetin (Q) as a sensitizer. The present study revealed the tuning of the band properties of as-prepared catalysts. The catalysts were characterized u...
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my.um.eprints.420402023-10-19T07:17:49Z http://eprints.um.edu.my/42040/ Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight Chawla, Harshita Garg, Seema Upadhyay, Sumant Rohilla, Jyoti Szamosvolgyi, Akos Sapi, Andras Ingole, Pravin Popinand Sagadevan, Suresh Konya, Zoltan Chandra, Amrish T Technology (General) The nanostructured, inner-coupled Bismuth oxyhalides (BiOX0.5X'(0.5); X, X' = Cl, Br, I; X/=X') heterostructures were prepared using Quercetin (Q) as a sensitizer. The present study revealed the tuning of the band properties of as-prepared catalysts. The catalysts were characterized using various characterization techniques for evaluating the superior photocatalytic efficiency and a better understanding of elemental interactions at interfaces formed in the heterojunction. The material (BiOCl0.5Br0.5-Q) reflected higher degradation of MO (about 99.85%) and BPA (98.34%) under visible light irradiation than BiOCl0.5I0.5-Q and BiOBr0.5I0.5-Q. A total of 90.45 percent of total organic carbon in BPA was removed after visible light irradiation on BiOCl(0.5)Br0.5-Q. The many-fold increase in activity is attributed to the formation of multiple interfaces between halides, conjugated p-electrons and multiple -OH groups of quercetin (Q). The boost in degradation efficiency can be attributed to the higher surface area, 2-D nanostructure, inhibited electron-hole recombination, and appropriate band-gap of the heterostructure. Photo-response of BiOCl0.5Br0.5-Q is higher compared to BiOCl0.5I0.5-Q and BiOBr0.5I0.5-Q, indicating better light absorption properties and charge separation efficiency in BiOCl0.5Br0.5-Q due to band edge position. First-principles Density Functional Theory (DFT) based calculations have also provided an insightful understanding of the interface formation, physical mechanism, and superior photocatalytic performance of BiOCl0.5Br0.5-Q heterostructure over other samples. Pergamon-Elsevier Science Ltd 2022-06 Article PeerReviewed Chawla, Harshita and Garg, Seema and Upadhyay, Sumant and Rohilla, Jyoti and Szamosvolgyi, Akos and Sapi, Andras and Ingole, Pravin Popinand and Sagadevan, Suresh and Konya, Zoltan and Chandra, Amrish (2022) Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight. Chemosphere, 297. ISSN 0045-6535, DOI https://doi.org/10.1016/j.chemosphere.2022.134122 <https://doi.org/10.1016/j.chemosphere.2022.134122>. 10.1016/j.chemosphere.2022.134122 |
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T Technology (General) Chawla, Harshita Garg, Seema Upadhyay, Sumant Rohilla, Jyoti Szamosvolgyi, Akos Sapi, Andras Ingole, Pravin Popinand Sagadevan, Suresh Konya, Zoltan Chandra, Amrish Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight |
| description |
The nanostructured, inner-coupled Bismuth oxyhalides (BiOX0.5X'(0.5); X, X' = Cl, Br, I; X/=X') heterostructures were prepared using Quercetin (Q) as a sensitizer. The present study revealed the tuning of the band properties of as-prepared catalysts. The catalysts were characterized using various characterization techniques for evaluating the superior photocatalytic efficiency and a better understanding of elemental interactions at interfaces formed in the heterojunction. The material (BiOCl0.5Br0.5-Q) reflected higher degradation of MO (about 99.85%) and BPA (98.34%) under visible light irradiation than BiOCl0.5I0.5-Q and BiOBr0.5I0.5-Q. A total of 90.45 percent of total organic carbon in BPA was removed after visible light irradiation on BiOCl(0.5)Br0.5-Q. The many-fold increase in activity is attributed to the formation of multiple interfaces between halides, conjugated p-electrons and multiple -OH groups of quercetin (Q). The boost in degradation efficiency can be attributed to the higher surface area, 2-D nanostructure, inhibited electron-hole recombination, and appropriate band-gap of the heterostructure. Photo-response of BiOCl0.5Br0.5-Q is higher compared to BiOCl0.5I0.5-Q and BiOBr0.5I0.5-Q, indicating better light absorption properties and charge separation efficiency in BiOCl0.5Br0.5-Q due to band edge position. First-principles Density Functional Theory (DFT) based calculations have also provided an insightful understanding of the interface formation, physical mechanism, and superior photocatalytic performance of BiOCl0.5Br0.5-Q heterostructure over other samples. |
| format |
Article |
| author |
Chawla, Harshita Garg, Seema Upadhyay, Sumant Rohilla, Jyoti Szamosvolgyi, Akos Sapi, Andras Ingole, Pravin Popinand Sagadevan, Suresh Konya, Zoltan Chandra, Amrish |
| author_facet |
Chawla, Harshita Garg, Seema Upadhyay, Sumant Rohilla, Jyoti Szamosvolgyi, Akos Sapi, Andras Ingole, Pravin Popinand Sagadevan, Suresh Konya, Zoltan Chandra, Amrish |
| author_sort |
Chawla, Harshita |
| title |
Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight |
| title_short |
Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight |
| title_full |
Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight |
| title_fullStr |
Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight |
| title_full_unstemmed |
Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0.5Br0.5-Q: DFT and Experimental Insight |
| title_sort |
efficient charge separation and improved photocatalytic activity in type-ii & type-iii heterojunction based multiple interfaces in biocl0.5br0.5-q: dft and experimental insight |
| publisher |
Pergamon-Elsevier Science Ltd |
| publishDate |
2022 |
| url |
http://eprints.um.edu.my/42040/ |
| _version_ |
1781704587259936768 |
| score |
13.251813 |