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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Bibliographic Details

Published in:	Results in Physics
Main Authors:	Tadesse Lemma Wakjira, Abebe Belay Gemta, Kumneger Tadele, Gashaw Beyene Kassahun, Umer sherefedin, T. Gurumurthi, Tesfaye Feyisa
Format:	Article
Language:	English
Published:	Elsevier 2025-01-01
Subjects:	Adsorption Dyes BiOCl Molecular structure
Online Access:	http://www.sciencedirect.com/science/article/pii/S2211379724007915