ArticleInternational journal of molecular sciences2025
Density Functional Theory Study of Methylene Blue Demethylation as a Key Step in Degradation Mediated by Reactive Oxygen Species.
Article in International journal of molecular sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Heterostructured photocatalysts in the removal of methylene blue dye: Mechanisms, recent advances, and design principles.iScience · 2026Review
- Dendritic Fibrous Nanosilica Coated with a Graphitic Carbon Nitride Shell as a Selective Catalyst for N‑Dealkylation.Precision chemistry · 2026Article
- Induced Hydroxylation on Exfoliated Boron Nitride: Photocatalytic and Adsorptive Properties.Molecules (Basel, Switzerland) · 2026Article
- Influence of Pr Content on Structural Evolution of Doped Ceria-Based High-Entropy Oxides.Molecules (Basel, Switzerland) · 2026Article
- Low intensity UV driven dual functional Cu doped BiVOScientific reports · 2025Article
- Ab Initio Study of Formation Mechanisms and Thermochemical Properties of Reactive Oxygen Species (ROS) in Photocatalytic Processes.International journal of molecular sciences · 2025Article
- Microstructure Engineered Nanoporous Copper for Enhanced Catalytic Degradation of Organic Pollutants in Wastewater.Materials (Basel, Switzerland) · 2025Article
- Computational Study on the Pd-Catalyzed Pathway for the Formation of (Molecules (Basel, Switzerland) · 2025Article
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Authors and funding
2 authors.
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Abstract
Methylene blue (MB), a widely used organic dye, poses significant environmental challenges due to its stability and persistence in aquatic ecosystems. This study employs density functional theory (DFT) to investigate the demethylation mechanisms of MB mediated by reactive oxygen species (ROS), a critical initial step in its photocatalytic degradation. Computational analyses reveal that demethylation is energetically favorable, particularly when mediated by hydroxyl radicals (
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Registered trials
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