Details

Autor(en) / Beteiligte

• Ullah, Zakir
• Sattar, Fazli
• Jee Kim, Hyun
• Jang, Sooin
• Sheena Mary, Y.
• Zhan, Xuan
• Wook Kwon, Hyung

Titel

Computational study of toxic gas removal

Ist Teil von

• Journal of molecular liquids, 2022-11, Vol.365, p.120213, Article 120213

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2022

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •Adsorption of CO2 on the small porous cage.•The adsorbed amount of Cl2 was much faster than NH3.•Mechanistic Investigation by DFT.•Potential energy curves of gas–cage interaction as a function of the distance between the gas and the center of the cage. Cages and porous polymers pitch a distinctive prospect to sequester/adsorption for CO2 and other toxic gasses, nevertheless the ideal structural proposal has always been difficult to engineer. Herein, we have computationally proposed a small cage index that uses diaminomaleonitrile (DAMN) to connect two p-cresol units that bind in a cage to adsorb toxic gas molecules and their transformation to trap them. Quantum mechanical calculations using density functional theory (DFT) show that the hydroxyl group (OH) of the p-cresol and the DAMN nitrile groups enable future binding for toxic gasses. Hydrogen bonds were observed between the two terminal oxygen atoms (O) of CO2 and hydrogens of ammonia (NH3) with the inner hydroxyl group of the proposed cage. Based on the simulated potential energy of binding of toxic gasses to the cage, we hypothesized that all toxic gasses are readily accessible to the cage. These results explain that the cage based on DAMN has an excessive potency for challenging NH3, Cl2 capture, and CO2 conversion.