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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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-01-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724007915 |
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| Summary: | 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. |
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| ISSN: | 2211-3797 |