Ab-Initio Study of the Adsorption and Separation of NOx and SOx Gases in Functionalized IRMOF Ligands

作者：Fioretos Konstantinos A; Psofogiannakis George M; Froudakis George E^*

来源：Journal of Physical Chemistry C, 2011, 115(50): 24906-24914.

DOI：10.1021/jp2084378

The interaction of NO, SO,, and other gases with benzene and the. monosubstituted benzene derivatives, aniline, phenol, and toluene, were studied by the MP2 post-Hartree-Fock method. The aromatic molecules were used as models for metal organic frameworks' ligands in order to examine the effect of the substituents on the adsorption and separation of these gases. It was found that polar substituents, as exemplified by the case of the amino ( -NH2) group, increase the contribution of electrostatic dipole dipole interactions with polar molecules (particularly NO2 and SO2). This leads to stronger interaction energies and altered minimum-energy structures. Furthermore, we calculated the interaction energy of a variety of gases with the amino-substituted ring in order to examine the possibilities for gas-separation applications. The interaction energies increased in the order H-2 < N-2 < CH4 < NO < NO2 < CO2 < SO2 < SO3. The forces responsible for the adsorption of these gases were studied with the aid of charge analyses and electrostatic potential maps.

• 出版日期2011-12-22