Zeolite screening for the separation of gas mixtures containing SO₂, CO₂and CO

Abstract

We used a combination of experiments and molecular simulations to investigate at the molecular level the effects of zeolite structure on the adsorption and diffusion of sulfur dioxide, carbon dioxide and carbon monoxide as well as separation processes of their mixtures. Our study involved different zeolite topologies and revealed numerous structure-property trends depending on the temperature and pressure conditions. Sulfur dioxide, which has the strongest interactions with zeolites due to its size and polarity, showed the largest adsorption across investigated temperatures and pressures. Our results indicate that structures with channel-type pore topology and low pore volume are the most promising for selective adsorption of sulfur dioxide over carbon dioxide and carbon monoxide under room conditions, while structures with higher pore volume exhibit better storage capacity at higher pressure. Our results emphasize the need for considering both adsorption and diffusion processes in the selection of the optimal structure for a given separation process. Our findings help to identify the best materials for effective separation processes under realistic operating conditions.

Computational study of the CO adsorption and diffusion in zeolites: validating the Reed–Ehrlich model

“…Figure 2 compares the simulated isotherms for CO in MFI with the experimental isotherms of Calero and coworkers (2014) and Golden and Sircar (1994). It shows good agreement with experiment in all range of pressures especially for Calero's simulations (Matito-Martos et al 2014) at 298 K.…”

Zeolites for the selective adsorption of sulfur hexafluoride

“…29,33,35 For the molecule of nitrogen, we used a previous rigid model developed by Martin-Calvo et al 36 The symmetric structure of sulfur hexafluoride is also rigid with a bond length of 1.565 Å between the central sulfur atom and the fluorine atoms, while no charges were used. Electrostatic interactions were considered by using Coulombic potentials and Ewald summations with a cutoff distance of 12 Å.…”

“…28,29 These materials exhibit a large variety of pore sizes and shapes as well as other interesting properties [30][31][32] (i.e. 33,34 Zeolites are aluminosilicates consisting of tetrahedral units with four oxygen atoms bonded to a central atom (T) that can be silicon, aluminum, or other four-fold coordinated metal. 33,34 Zeolites are aluminosilicates consisting of tetrahedral units with four oxygen atoms bonded to a central atom (T) that can be silicon, aluminum, or other four-fold coordinated metal.…”

Transferable force-field for modelling of CO2, N2, O2and Ar in all silica and Na+exchanged zeolites

“…A general opinion is that Carbon Capture and Storage (CCS) process with a good choice of adsorbents can satisfy low cost energy requirements. [1][2][3] There is a large number of different materials which can be used as CO 2 adsorbents, and finding the most efficient adsorbents has attracted a lot of both experimental and theoretical research [4][5][6][7][8][9][10]. Zeolites is a perspective class of materials suitable for CO 2 capture due to their high adsorption capacity and easy regeneration.…”