Publications by authors named "Nabila Guechtouli"
Article Synopsis
- - Copper squarate is a metal-organic framework with a unique structure that allows for the adsorption of small pollutants, primarily greenhouse gases, while also showing some capability for larger pollutants.
- - The study employs theoretical methods, mainly density functional theory, to analyze how effectively this material adsorbs different molecules, revealing a range of adsorption energies and the impact of water on this process.
- - Results indicate that copper squarate is an effective adsorbent for small pollutants and greenhouse gases, but water presence inhibits its adsorption capabilities; furthermore, Monte Carlo simulations were used to assess adsorption isotherms for various molecules.
The density functional theory (DFT) is applied to theoretically study the capture and storage of three different nitro polycyclic aromatic hydrocarbons, 4-nitrophenol, 2-nitrophenol, and 9-nitroanthracene by activated carbon, with and without the presence of water. These species are pollutants derived from vehicle and industry emissions. The modeling of adsorption is carried out at the molecular level using a high-level density functional theory with the B3LYP-GD(BJ)/6-31+G(d,p) level of theory.
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