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- W2024492921 endingPage "12882" @default.
- W2024492921 startingPage "12882" @default.
- W2024492921 abstract "The development of accurate force fields is vital for predicting adsorption in porous materials. Previously, we introduced a first principles-based transferable force field for CO2 adsorption in siliceous zeolites (Fang et al., J. Phys. Chem. C, 2012, 116, 10692). In this study, we extend our approach to CO2 adsorption in cationic zeolites which possess more complex structures. Na-exchanged zeolites are chosen for demonstrating the approach. These methods account for several structural complexities including Al distribution, cation positions and cation mobility, all of which are important for predicting adsorption. The simulation results are validated with high-resolution experimental measurements of isotherms and microcalorimetric heats of adsorption on well-characterized materials. The choice of first-principles method has a significant influence on the ability of force fields to accurately describe CO2–zeolite interactions. The PBE-D2 derived force field, which performed well for CO2 adsorption in siliceous zeolites, does not do so for Na-exchanged zeolites; the PBE-D2 method overestimates CO2 adsorption energies on multi-cation sites that are common in cationic zeolites with low Si/Al ratios. In contrast, a force field derived from the DFT/CC method performed well. Agreement was obtained between simulation and experiment not only for LTA-4A on which the force field fitting is based, but for other two common adsorbents, NaX and NaY." @default.
- W2024492921 created "2016-06-24" @default.
- W2024492921 creator A5031523641 @default.
- W2024492921 creator A5045170046 @default.
- W2024492921 creator A5053794295 @default.
- W2024492921 creator A5067703717 @default.
- W2024492921 creator A5068732439 @default.
- W2024492921 creator A5079771471 @default.
- W2024492921 date "2013-01-01" @default.
- W2024492921 modified "2023-10-14" @default.
- W2024492921 title "First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites" @default.
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