Sustainable Metallocavitand for Flue Gas-Selective Sorption: A Multiscale Study

Abstract

We have used density functional theory, Grand canonical Monte Carlo (GCMC), and ideal adsorption solution theory (IAST) to understand the selective adsorption of flue within the cavity of porous metallocavitand pillarplex (PPX) molecule. Energies associated with the guest@PPX complex formation depict the effectiveness of encapsulation of guest within PPX. PPX is noted to have high selectivity toward the adsorption of Br 2 , HBr, CS 2 , H 2 S, and NO 2 over their respective congeners. The strength of bonding and nature of the interaction is deciphered via quantum theory of atoms in molecule, noncovalent interaction, and energy decomposition analysis scheme. The molecules containing acidic hydrogen, viz., H 2 O, H 2 S, HF, HCl, and HBr, make hydrogen bonding with the −N atom of the pyrazole ring, and F 2 and Cl 2 make partially covalent bonding interaction with the −Au atom of PPX. The interaction is mostly of the van der Waals type, except in F 2 , Cl 2 , NO, and HF, in which the cumulative contribution of orbital, electrostatic, and dispersion terms are important. Furthermore, GCMC and IAST predict the quantitative capture of guest molecules and selectivity of the guest. Among the studied gases, Br 2 is the potential candidate at ambient condition, followed by CS 2 , Cl 2 , and H 2 S. At high pressure and temperature, CS 2 selectivity is more predominant.

Exploring the Potential of a Highly Scalable Metal-Organic Framework CALF-20 for Selective Gas Adsorption at Low Pressure

“…In addition, the cavity diameter in PPX has been reported as 4.3 Å [ 83 ], which is equivalent to the LCD in CALF-20 measured by the Zeo++ program. Adsorptions of a wide variety of gas molecules inside the PPX pore were previously studied by computational tools [ 84 ]. According to the adsorption isotherms and the Q st , CS 2 , H 2 S, NO 2 , HBr, and Br 2 were selected as the highest selective adsorption because of the greatest value of Q st among all gas molecules.…”

A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril

“…The method of noncovalent interaction analysis (NCI) provides the graphical visualization of the regions where non-covalent interactions occur in real-space and was demonstrated to be capable of distinguishing hydrogen bonds, van der Waals interactions, and repulsive steric interactions [54,55]. Recently, we have shown that NCI-RDG analyses can recognize weak interaction de nitely than the AIM analysis [56].…”