In-situ investigation of dye pollutant adsorption performance on graphitic carbon nitride surface: ATR spectroscopy experiment and MD simulation insight
| Autor: | Shenwen Fang, Haiqin Wan, Rui Li, Jun Li, Ming Duan, Ruiqi Hu, Xiaoqing Song, Jie Chen, Xiong Yan |
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| Rok vydání: | 2021 |
| Předmět: |
Langmuir
Environmental Engineering Materials science Health Toxicology and Mutagenesis Diffusion 0211 other engineering and technologies Stacking 02 engineering and technology 010501 environmental sciences 01 natural sciences chemistry.chemical_compound symbols.namesake Adsorption Environmental Chemistry Molecule Coloring Agents Nitrogen Compounds Waste Management and Disposal 0105 earth and related environmental sciences 021110 strategic defence & security studies Spectrum Analysis Intermolecular force Graphitic carbon nitride Pollution chemistry symbols Physical chemistry Environmental Pollutants Graphite van der Waals force |
| Zdroj: | Journal of hazardous materials. 418 |
| ISSN: | 1873-3336 |
| Popis: | The adsorption performances on graphitic carbon nitride (g-C3N4) surface were investigated for organic dye pollutants by both experimental and calculation methods. For experimental investigation, adsorption thermodynamics and kinetics results were in-situ obtained and evaluated. With Δ G MB + = − 31.78 Δ G MO − = − 17.38 kJ mol − 1 by Langmuir modeling, g-C3N4 showed superior adsorption spontaneity of MB+ >MO-. With linear and exponential modeling, g-C3N4 showed only adsorption process for MB+ but both diffusion and adsorption processes for MO-. For simulation insight, all MB+ molecules but only parts of MO- molecules were inclined to orient in parallel position at g-C3N4 surface after optimization during low concentration. And both MB+ and MO- molecules were inclined to orient in perpendicular position at g-C3N4 surface after optimization during high concentration. Combined with experimental and calculation results, a molecular-orientation and force-dominance mechanism adsorption model are proposed to explain the surface interaction processes between dyes and g-C3N4. Electrostatic interaction and π-π stacking interaction were revealed to dominate for MB+ adsorption, and π-π stacking interaction and van der Waals force were revealed to dominate for MO- adsorption. This work obtained ‘localized’ interfacial information and elucidated in-situ intermolecular interactions at g-C3N4 interface, which can provide fundamental basis for operation removal of organic dye pollutants by g-C3N4. |
| Databáze: | OpenAIRE |
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