From Computational Screening to Enhanced Adsorption: Optimized Removal of Toxic Congo Red by Nitrogen‐rich Triazine Polymers

What is it about?

Over the years, the demand for freshwater has increased due to the growing global population. This freshwater is becoming contaminated by various industrial, agricultural, and energy-related activities, making it unfit for drinking and affecting the survival of organisms. Water, being a non-renewable resource, is getting depleted, posing a significant challenge. To address this issue in connection with Sustainable Development Goal (SDG) 6, it is essential to treat polluted water effectively. In this study, we synthesized a triazine-rich polymer, CCTAT POP, and evaluated its potential as an adsorbent for organic dyes using DFT-assisted computational screening based on binding energy and band gaps. Our results identified CCTAT POP as a highly efficient adsorbent for Congo red dye. The material demonstrated a remarkable adsorption capacity of 46.51 mg/g and retained strong regeneration ability, maintaining over 90% removal efficiency across three cycles. This work provides a promising approach for designing and developing polymeric adsorbents for sustainable water remediation. Ref: S. E. Peter, A. Bera, S. R. Vennapusa, P. Vairavel, and N. V. A. Kumar, “From Computational Screening to Enhanced Adsorption: Optimized Removal of Toxic Congo Red by Nitrogen-rich Triazine Polymers” Macromolecular Materials and Engineering (2025): e00366. https://doi.org/10.1002/mame.202500366

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