In silico engineering of ion-exchanged zeolites for high-performance carbon capture in PSA processes

Potential Energy Surface-Based Descriptors for Nanoporous Materials and its Applications to Classification and CO2 Gas Adsorption into Zeolites

“…The analysis of the GCMC simulation results reveals that our choice of including the exchange of Al and Si atoms during the simulation introduces a larger fluctuation on the adsorption isotherms, particularly for the systems at different ratios of Al occupancy of T-sites (Si/Al of 11; 2 and 1.4). Overall, our simulations are in between the results obtained by Deng et al and the experimental results, since we have a better description of Q st at higher Al fractions (lower Si/Al ratio). In fact, our simulations do not show the reduction of the heat of adsorption at high values of the Si/Al ratio [Al/(Si + Al) closer to 0.5] as predicted by the work of Deng et al It seems that this behavior is not observed in experiments, although we were unable to find experimental values at Si/Al ratios between 2 and 1 to confirm our results.…”

“…Parity plot representing the prediction of our descriptors for the Q st for CO 2 and CH 4 , respectively (b). Comparison of different experimental data for CO 2 ,,, and CH 4 and simulation results of Deng et al from the literature with our own MC simulation results for CO 2 .…”

“…In fact, our simulations do not show the reduction of the heat of adsorption at high values of the Si/Al ratio [Al/(Si + Al) closer to 0.5] as predicted by the work of Deng et al It seems that this behavior is not observed in experiments, although we were unable to find experimental values at Si/Al ratios between 2 and 1 to confirm our results. It is important to mention that the FF used in the simulations of Deng et al has been optimized to reproduce the experimental CO 2 adsorption isotherm on the LTA4A, which is not the case with the FF used in our GCMC simulations, which can be considered as “fully” predictive but less “accurate” for the CO 2 loading. Finally, we provide additional predictions on the values of the Henry constant (Hc) and the selectivity coefficient at zero coverage (α 0 ) based on our descriptors in the Supporting Information, which are in qualitative good agreement with the values obtained by experiments and molecular simulation results in the literature.…”

“…Different molecular simulation works have been devoted to the comprehension of the CO 2 adsorption on ion-exchanged LTA, mainly LTA4A (the LTA exchanged with Na + ions and Si/Al = 1) and LTA5A (the LTA exchanged with Ca 2+ and Na + ions and Si/Al = 1), 141,144,146 but only few of them look at the complete Si/Al range (from 1 to infinity). 147 Unfortunately, Palomino et al did not provide any additional information to understand or predict the slope of the observed behavior of Q st with the Al/(Si + Al) ratio. 134 Several theoretical works try to enhance the comprehension of the interactions of CO 2 and the framework where a specific adsorption site with an L-shape and T-shape configuration was observed [in an L-shape configuration, one CO 2 molecule is bridging one Na ion and the bridging oxygen atom (Oz) of the zeolite, whereas in the T-shape configuration, one CO 2 molecule is aligned between two adjacent Na + ions with the carbon atom of CO 2 placed over a bridging Oz atom of the framework at the vicinity of two adjacent windows; see Figure 6a for details].…”

Enhancing carbon capture efficiency with a large-sized bionic jellyfish-carbonic anhydrase complex

“…5 Therefore, artificial carbon sequestration pathways must be developed to address the growing environmental problems. [6][7][8] Chemical absorption, 9 physical adsorption, 10,11 photoelectrocatalysis, 9,12,13 and biocatalysis 14 are common means of CO 2 capture. Chemical absorption can capture CO 2 quickly, but often faces the problem of high energy consumption in solvent regeneration and separation.…”