Adsorption of NO, NO<sub>2</sub> and H<sub>2</sub>O in divalent cation faujasite type zeolites: a density functional theory screening approach

Daouli, Ayoub; Hessou, Etienne Paul; Monnier, Hubert; Dziurla, Marie-Antoinette; Hasnaoui, A.; Maurin, Guillaume; Badawi, Michaël

doi:10.1039/d2cp00553k

Cited by 6 publications

(4 citation statements)

References 81 publications

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“…Although the remaining metals (Cu( ii ), Co( ii ) and Ni( ii )) showed preference for NO, they displayed poor affinity for NO 2 . Daouli et al 80 performed a cation screening for isolated cation-embedded faujasite using periodic PBE, U = 4.0 for Fe 2+ and the Tkatchenko–Scheffler scheme with iterative Hirshfeld partitioning (TS/HI), for dispersion corrections. Their findings are similar to ours for Ca, Ba, Zn and Cu 2+ , but they differ significantly for Pt and Pd.…”

Section: Resultsmentioning

confidence: 99%

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O

Karamanis,

Daouli,

Monnier

et al. 2023

Mol. Syst. Des. Eng.

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Section: Resultsmentioning

confidence: 99%

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O

Karamanis,

Daouli,

Monnier

et al. 2023

Mol. Syst. Des. Eng.

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“…The long-range dispersion interactions are crucial for an accurate description of gas molecule adsorption in zeolites. They have been computed using the Tkatchenko–Scheffler scheme with iterative Hirshfeld partitioning (TS/HI). − This method has demonstrated good accuracy in various zeolites applications. , The Hubbard-like U parameter was applied to improve the description of localized d states of the Fe 2+ cation, with Hubbard parameters U eff and J of 4.0 and 1.0 eV respectively, derived from Wang et al Spin-polarized (collinear) calculations were performed for systems containing Fe 2+ and Cu 2+ . Both cations were found to be energetically more stable in the high spin state with a spin multiplicity of 5 and 2, respectively, in agreement with previous findings …”

Section: Methodsmentioning

confidence: 99%

“…To save time and resources in experimental (post)synthesis work that is still, unfortunately, mostly based on trial and errors approaches, density functional theory (DFT) calculations are useful to understand, compare, and predict with a good accuracy adsorption properties of zeolites. , The advantage of combining simulations and experiments to identify optimized materials for adsorption processes have been demonstrated in previous works. − For example, DFT cation screenings were performed in faujasite to investigate CO 2 adsorption, selective removals of NO x and CO from diesel gas exhaust, , or for CO 2 /N 2 separation . H 2 S selective adsorption was studied in Y zeolite and iodine species capture in faujasite or mordenite …”

Section: Introductionmentioning

confidence: 99%

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Daouli,

Rey,

Lahrar

et al. 2023

Langmuir

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The efficient separation and adsorption of critical gases are, more than ever, a major focus point in important energy processes, such as CH 4 enrichment of biogas or natural gas, CO 2 separation and capture, and H 2 purification and storage. Thanks to its physicochemical properties, cation-exchanged chabazite is a potent zeolite for such applications. Previous computational screening investigations have mostly examined chabazites exchanged with monovalent cations. Therefore, in this contribution, periodic density functional theory (DFT) calculations in combination with dispersion corrections have been used for a systematic screening of divalent cation exchanged chabazite zeolites. The work focuses on cheap and readily available divalent cations, Ca(II), Mg(II), and Zn(II), Fe(II), Sn(II), and Cu(II) and investigates the effect of the cation nature and location within the framework on the adsorption selectivity of chabazite for specific gas separations, namely, CO 2 /CH 4 , N 2 /CH 4 , and N 2 /H 2 . All the cationic adsorption sites were explored to describe the diversity of sites in a typical experimental chabazite with a Si/Al ratio close to 2 or 3. The results revealed that Mg-CHA is the most promising cation for the selective adsorption of CO 2 . These predictions were further supported by ab initio molecular dynamics simulations performed at 300 K, which demonstrated that the presence of CH 4 has a negligible impact on the adsorption of CO 2 on Mg-CHA. Ca(II) was found to be the most favorable cation for the selective adsorption of H 2 and CO 2 . Finally, none of the investigated cations were suitable for the preferential capture of N 2 and H 2 in the purification of CH 4 rich mixtures. These findings provide valuable insights into the factors influencing the adsorption behavior of N 2 , H 2 , CH 4 , and CO 2 and highlight the crucial role played by theoretical calculations and simulations for the optimal design of efficient adsorbents.

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“…), monovalent and divalent transition metals (Cu + , Ag + , Zn 2+ , Pt 2+ , Pd 2+ , Cu 2+ , Fe 2+ , Co 2+ , etc.). [ 23–25 ] The result shows that Co 2+ ions have moderate interaction energies with NO x , which is larger than that with water molecules. All the above‐mentioned previous works show that cobalt has a good affinity for NO molecules, [ 20,26,27 ] and Co‐based catalysts are potential substitutes for precious metals applied in PNAs.…”

Section: Introductionmentioning

confidence: 99%

Charge Shielding Effect of Sodium Ions in Improving The Hydrophobicity and Performance of Co/Na‐SSZ‐13 Zeolite for Passive NO_x Adsorber

Chen,

Tao,

Yang

et al. 2024

Adv Funct Materials

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With increasingly stringent regulations, the reduction of NOx emissions during vehicle cold start is a major challenge. Pd‐modified zeolites are considered as the most promising passive NOx adsorber (PNA) for cold start NOx control. Nevertheless, the scarcity and the high cost of Pd limit its practical application. Herein, a non‐precious metal modified Co/Na‐SSZ‐13 zeolite for low‐temperature NOx adsorption is reported. This one‐pot synthesized Co/Na‐SSZ‐13 exhibits an extraordinary NOx storage capacity (212 µmol gcat−1) under humid conditions (3% H2O v/v), which is more than double that of conventional Co or Pd‐modified SSZ‐13. This is attributed to the absence of the inert cobalt phyllosilicate commonly found in conventional Co‐SSZ‐13, as well as the highly dispersed Co and Na ions as the effective NOx adsorption sites in Co/Na‐SSZ‐13. Moreover, the presence of Na ions shields the negative charge generated by the Al center and weakens the local electric field strength of the Al and Co centers. This lowers the H2O adsorption energy and improves the zeolite hydrophobicity, which enhances the NO storage capacity of the Co/Na‐SSZ‐13 under humid conditions. This work highlights the Co/Na‐SSZ‐13, synthesize via a simple and high‐efficiency method, as a promising substitute for noble metal PNA materials.

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Adsorption of NO, NO₂ and H₂O in divalent cation faujasite type zeolites: a density functional theory screening approach

Abstract: Emissions of diesel exhaust gas in confined work environments are a major health and safety concern, because of the exposition to nitrogen oxides (NOx). Removal of these pollutants from exhaust...

Cited by 6 publications

References 81 publications

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Charge Shielding Effect of Sodium Ions in Improving The Hydrophobicity and Performance of Co/Na‐SSZ‐13 Zeolite for Passive NO_x Adsorber

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Adsorption of NO, NO2 and H2O in divalent cation faujasite type zeolites: a density functional theory screening approach

Abstract: Emissions of diesel exhaust gas in confined work environments are a major health and safety concern, because of the exposition to nitrogen oxides (NOx). Removal of these pollutants from exhaust...

Cited by 6 publications

References 81 publications

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O

Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite

Charge Shielding Effect of Sodium Ions in Improving The Hydrophobicity and Performance of Co/Na‐SSZ‐13 Zeolite for Passive NOx Adsorber

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Adsorption of NO, NO₂ and H₂O in divalent cation faujasite type zeolites: a density functional theory screening approach

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO₂ and H₂O

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Charge Shielding Effect of Sodium Ions in Improving The Hydrophobicity and Performance of Co/Na‐SSZ‐13 Zeolite for Passive NO_x Adsorber