Computational evaluation of RHO-ZIFs for CO2 capture: From adsorption mechanism to swing adsorption separation

Gao, Weiqun; Wang, Shuangfu; Zheng, Weizhong; Sun, Weizhen; Zhao, Ling

doi:10.1016/j.seppur.2023.123469

Cited by 12 publications

(4 citation statements)

References 82 publications

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“…All energies were corrected by a zero-point correction. The binding energy between the adsorbed gas and the zeolite clusters ΔE Ads was calculated using the expression 60 :…”

Section: Simulation Methodsmentioning

confidence: 99%

“…All energies were corrected by a zero‐point correction. The binding energy between the adsorbed gas and the zeolite clusters

∆ E_{Ads}

was calculated using the expression 60 :

Δ E_{italicAds} = E_{italicAB} - E_{A} - E_{B} + δ^{BSSE},

where

E_{italicAB}

is the total energy of the system,

E_{A}

is the energy of the gas molecules,

E_{B}

is the energy of the zeolite clusters, and

δ^{BSSE}

is the basis set superposition error correction employed by the Counter Poise approach.…”

Section: Models and Computational Methodsmentioning

confidence: 99%

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Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Yan,

Tong,

Gao

et al. 2024

AIChE Journal

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Developing highly efficient adsorbents to remove trace PH3 from circulating H2 is essential for electronic‐grade silica production. Here, the pure PH3 adsorption and PH3/H2 separation performances of 103 all‐silica zeolites under various operating conditions were simulated using grand canonical Monte Carlo simulation. Based on our well‐validated force field, the optimal ranges of zeolites and the most decisive factors for pure PH3 adsorption and separation were identified by the combination of quantitative structure–activity relationship, Pearson coefficient, and adsorption density profile. Finally, the top 17 zeolites were identified through TSA, PSA, and VSA processes, which typically feature 10‐membered rings as limiting pores. Structures with 1D channels show the best performance. Some 2D and 3D zeolites (i.e., IMF, ITH, ITR, MEL, TUN), which are characterized by interconnected straight channels with cavities at channel intersections, also exhibit high selective adsorption capacities for PH3. This work provides direction for the design of novel zeolites.

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“…All energies were corrected by a zero-point correction. The binding energy between the adsorbed gas and the zeolite clusters ΔE Ads was calculated using the expression 60 :…”

Section: Simulation Methodsmentioning

confidence: 99%

“…All energies were corrected by a zero‐point correction. The binding energy between the adsorbed gas and the zeolite clusters

∆ E_{Ads}

was calculated using the expression 60 :

Δ E_{italicAds} = E_{italicAB} - E_{A} - E_{B} + δ^{BSSE},

where

E_{italicAB}

is the total energy of the system,

E_{A}

is the energy of the gas molecules,

E_{B}

is the energy of the zeolite clusters, and

δ^{BSSE}

is the basis set superposition error correction employed by the Counter Poise approach.…”

Section: Models and Computational Methodsmentioning

confidence: 99%

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Yan,

Tong,

Gao

et al. 2024

AIChE Journal

Self Cite

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“…The potential energy of a system is the sum of the bonded and nonbonded interactions. Intermolecular interactions are described using a combination of Lennard-Jones (LJ) and Coulombic potentials, and mixed force constants are defined based on Lorentz–Berthelot mixing rules as follows .25ex2ex U ( r i j ) = 4 ε i j [ ( σ i j r i j ) 12 − ( σ i j r i j ) 6 ] + q i q j 4 π ε 0 r i j ε i j = ε i ε j ; ⁣ σ i j = σ i + σ j 2 where ε ij and σ ij are the LJ potential constants (well depth and collision diameter, respectively), q i and q j are the partial point charges of atoms i and j , respectively, and r ij is the distance between the i th and j th atoms.…”

Section: Computational Methods and Experimentsmentioning

confidence: 99%

Lithium-Ion Doping for Enhanced Hydrogen Sulfide Adsorption on Metal–Organic Frameworks: Grand Canonical Monte Carlo and Density Functional Theory Simulations

Meng,

Zhou,

Wang

et al. 2023

J. Phys. Chem. C

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The use of metal−organic frameworks (MOFs) has emerged as a promising solution for sequestering toxic hydrogen sulfide (H 2 S). To find the best conditions for improving the H 2 S adsorption performance, we conducted grand canonical Monte Carlo simulations based on high-throughput screening of 20 selected materials. Furthermore, we used lithium-ion doping to modify materials that showed potential for further improvement. Density functional theory calculations helped us identify lithiumion doping sites. Our findings revealed that lithium-ion doping could effectively increase the H 2 S adsorption capacity of the original MOF structure. Among all of the doping methods, doublesided opposite doping showed the most notable improvement in the H 2 S adsorption capacity of MOFs. Lithium-ion doping altered the H 2 S-molecule adsorption sites in the MOFs, shifting from dispersion to concentration. This change in adsorption sites was caused by the modification of van der Waals and electrostatic forces between molecules, where van der Waals forces played a dominant role. The research findings indicate that not all lithium-ion doping methods could enhance the H 2 S adsorption capacity of MOFs. When double-sided misaligned doping sites are used, certain materials (QUQGAL and HIKQOK) may exhibit a decreased adsorption capacity. This study provides a theoretical foundation for applying lithium-ion doping to improve H 2 S adsorption on MOFs.

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“…The tetrahedral coordination and the similar bond angles to those observed in zeolites give the materials their name. Due to the framework's similarity to zeolites, topology nomenclature from the zeolite field is used, with the most common ZIFs exhibiting the SOD [2][3][4][5], RHO [6][7][8], and LTA [9,10] topologies. The broad variety of linkers also led to the formation of ZIFs with non-zeolite topologies, such as lcs [4], cag [11], etc.…”

Section: Introductionmentioning

confidence: 99%

Impact of Dye Encapsulation in ZIF-8 on CO2, Water, and Wet CO2 Sorption

Škrjanc,

Opresnik,

Gabrijelčič

et al. 2023

Molecules

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The fast adsorption kinetics of zeolitic imidazolate frameworks (ZIFs) enable a wide range of sorption applications. The most commonly used framework, ZIF-8, is relatively non-polar. Increasing the polarity of ZIF-8 through the encapsulation of different polar species shows promise for enhancing the sorption performance for pure CO2. Recently, the outlook has re-focused on gas mixtures, mostly in the context of post-combustion CO2 capture from wet flue gasses. While water is known to sometimes have a synergistic effect on CO2 sorption, we still face the potential problem of preferential water vapor adsorption. Herein, we report the preparation of three ZIF-8/organic dye (OD) composites using Congo red, Xylenol orange, and Bromothymol blue, and their impact on the sorption properties for CO2, water, and a model wet CO2 system at 50% RH. The results show that the preparation of OD composites can be a promising way to optimize adsorbents for single gasses, but further work is needed to find superior ZIF@OD for the selective sorption of CO2 from wet gas mixtures.

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Computational evaluation of RHO-ZIFs for CO2 capture: From adsorption mechanism to swing adsorption separation

Cited by 12 publications

References 82 publications

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Lithium-Ion Doping for Enhanced Hydrogen Sulfide Adsorption on Metal–Organic Frameworks: Grand Canonical Monte Carlo and Density Functional Theory Simulations

Impact of Dye Encapsulation in ZIF-8 on CO2, Water, and Wet CO2 Sorption

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Computational evaluation of RHO-ZIFs for CO2 capture: From adsorption mechanism to swing adsorption separation

Cited by 12 publications

References 82 publications

Large‐scale computational screening of highly effective zeolites for trace PH3 capture from hydrogen

Large‐scale computational screening of highly effective zeolites for trace PH3 capture from hydrogen

Lithium-Ion Doping for Enhanced Hydrogen Sulfide Adsorption on Metal–Organic Frameworks: Grand Canonical Monte Carlo and Density Functional Theory Simulations

Impact of Dye Encapsulation in ZIF-8 on CO2, Water, and Wet CO2 Sorption

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Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen