Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation
The adsorption behavior of different dyes (methylene blue (MB), methyl orange (MO) and methyl red (MR)) on the BiOCl surface was investigated through density functional theory calculations and Monte Carlo dynamic simulations. The results indicate that the majority of electrons within the dye molecul...
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2025-01-01
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| Series: | Results in Physics |
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| author | Tadesse Lemma Wakjira Abebe Belay Gemta Kumneger Tadele Gashaw Beyene Kassahun Umer sherefedin T. Gurumurthi Tesfaye Feyisa |
| author_facet | Tadesse Lemma Wakjira Abebe Belay Gemta Kumneger Tadele Gashaw Beyene Kassahun Umer sherefedin T. Gurumurthi Tesfaye Feyisa |
| author_sort | Tadesse Lemma Wakjira |
| collection | DOAJ |
| description | The adsorption behavior of different dyes (methylene blue (MB), methyl orange (MO) and methyl red (MR)) on the BiOCl surface was investigated through density functional theory calculations and Monte Carlo dynamic simulations. The results indicate that the majority of electrons within the dye molecules are involved primarily in bonding interactions, which contributes to a stable electronic configuration in aqueous environment. Moreover, the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the dyes demonstrated that they have distinct electronic characteristics, with respective values of HOMO approximately −4.25, −5.70, and −5.53 eV respectively, whereas their corresponding LUMO levels were −4.25, −5.70, and −5.53 eV, respectively. Quantum theory of atoms in molecules analysis shows three critical points (atom, bond and ring) were observed in each dye. The 2D-reduced density gradient graph and 3D isosurfaces of the non-covalent interaction analysis for the three dye confirms repulsive, attractive and weak interactions. Furthermore, the molecular electrostatic potential map analysis of the dyes revealed regions of varying potential values indicating both nucleophilic and electrophilic sites. A stronger affinity of MO for the surface was observed, with a adsorption energy of −89.34 kcal/mol, compared with −70.82 and −60.55 for MB and MR, respectively. These findings underscore the potential of BiOCl not only as a superior photocatalyst but also as an efficient sorbent for dye removal in wastewater treatment applications. |
| format | Article |
| id | doaj-art-41ea16cd7c8f4bf0b3a6b503347add07 |
| institution | Kabale University |
| issn | 2211-3797 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj-art-41ea16cd7c8f4bf0b3a6b503347add072025-01-18T05:04:36ZengElsevierResults in Physics2211-37972025-01-0168108106Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulationTadesse Lemma Wakjira0Abebe Belay Gemta1Kumneger Tadele2Gashaw Beyene Kassahun3Umer sherefedin4T. Gurumurthi5Tesfaye Feyisa6Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, Ethiopia; Department of Physics, College of Natural and Computational Sciences, Haramaya University, P.O. Box, 138 Dire Dawa, Ethiopia; Corresponding authors at: Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, Ethiopia..Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, Ethiopia; Corresponding authors at: Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, Ethiopia..Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaThe adsorption behavior of different dyes (methylene blue (MB), methyl orange (MO) and methyl red (MR)) on the BiOCl surface was investigated through density functional theory calculations and Monte Carlo dynamic simulations. The results indicate that the majority of electrons within the dye molecules are involved primarily in bonding interactions, which contributes to a stable electronic configuration in aqueous environment. Moreover, the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the dyes demonstrated that they have distinct electronic characteristics, with respective values of HOMO approximately −4.25, −5.70, and −5.53 eV respectively, whereas their corresponding LUMO levels were −4.25, −5.70, and −5.53 eV, respectively. Quantum theory of atoms in molecules analysis shows three critical points (atom, bond and ring) were observed in each dye. The 2D-reduced density gradient graph and 3D isosurfaces of the non-covalent interaction analysis for the three dye confirms repulsive, attractive and weak interactions. Furthermore, the molecular electrostatic potential map analysis of the dyes revealed regions of varying potential values indicating both nucleophilic and electrophilic sites. A stronger affinity of MO for the surface was observed, with a adsorption energy of −89.34 kcal/mol, compared with −70.82 and −60.55 for MB and MR, respectively. These findings underscore the potential of BiOCl not only as a superior photocatalyst but also as an efficient sorbent for dye removal in wastewater treatment applications.http://www.sciencedirect.com/science/article/pii/S2211379724007915AdsorptionDyesBiOClMolecular structure |
| spellingShingle | Tadesse Lemma Wakjira Abebe Belay Gemta Kumneger Tadele Gashaw Beyene Kassahun Umer sherefedin T. Gurumurthi Tesfaye Feyisa Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation Results in Physics Adsorption Dyes BiOCl Molecular structure |
| title | Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation |
| title_full | Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation |
| title_fullStr | Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation |
| title_full_unstemmed | Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation |
| title_short | Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation |
| title_sort | molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and monte carlo dynamic simulation |
| topic | Adsorption Dyes BiOCl Molecular structure |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724007915 |
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