A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite

Abatal, Mohamed; Ruiz‐Salvador, A. Rabdel; Hernández, Norge Cruz

doi:10.1016/j.micromeso.2019.109885

Cited by 16 publications

(11 citation statements)

References 67 publications

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“…The access to the crystal is possible from the 8MR which function as highly selective doorways with a diameter of 3.8 Å. [37][38][39] Here, we have studied three Ag-exchanged chabazite structures with Si/ Al ratios of 23, 11 and 5, which correspond to the Ag-CHA( 23), Ag-CHA (11) and Ag-CHA( 5) structures (see Fig. 5), respectively.…”

Section: Chabazite Structurementioning

confidence: 99%

Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations

Ayadi

Badawi

Cantrel

et al. 2022

Mol. Syst. Des. Eng.

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Section: Chabazite Structurementioning

confidence: 99%

Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations

Ayadi

Badawi

Cantrel

et al. 2022

Mol. Syst. Des. Eng.

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“…The approach is partially inspired by recent work of Trudu et al, who used AIMD simulations to show that the average structure of purely siliceous ferrierite at elevated temperatures (450 K) contains straight SiÀ OÀ Si linkages, despite their apparent instability found in phonon calculations on the same system, [41] and by studies of Abatal et al and Hoffman et al, who showed the benefits of using a combination of AIMD simulations and DFT-based structure optimisations to explore multiple local minima in complex zeolite structures. [59,60] In addition to investigating the structure of guest-free AlPO-11, optimisations and AIMD simulations of partially hydrated system are used to study the relative stability of different locations of the Al-coordinated water molecules, following earlier AIMD studies of hydrated AlPOs and SAPOs. [61][62][63]…”

Section: Introductionmentioning

confidence: 99%

“…and Hoffman et al., who showed the benefits of using a combination of AIMD simulations and DFT‐based structure optimisations to explore multiple local minima in complex zeolite structures. [ 59 , 60 ] In addition to investigating the structure of guest‐free AlPO‐11, optimisations and AIMD simulations of partially hydrated system are used to study the relative stability of different locations of the Al‐coordinated water molecules, following earlier AIMD studies of hydrated AlPOs and SAPOs. [ 61 , 62 , 63 ]…”

Section: Introductionmentioning

confidence: 99%

Revisiting the Structure of Calcined and Hydrated AlPO‐11 with DFT‐Based Molecular Dynamics Simulations**

Fischer

2021

ChemPhysChem

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Published crystal structures of the AEL-type aluminophosphate AlPO-11 in its calcined form (space group Ima2) show some peculiar features, such as unusually short AlÀ O and PÀ O bonds and near-linear AlÀ OÀ P angles. Although experimental evidence for the presence of dynamic disorder was presented, the nature of the associated distortions remained unresolved. In this study, ab initio molecular dynamics (AIMD) calculations in the framework of density functional theory (DFT) were employed to study the dynamic behaviour of this zeotype. At 100 K, static local distortions that break the Ima2 symmetry are present in the time-averaged structures computed from the AIMD trajectories. At 300 and 500 K, the time-averaged structures approach Ima2 symmetry. Although shortened AlÀ O and PÀ O bonds and near-linear AlÀ OÀ P angles were found in the average structures, an analysis of radial and angular distribution functions confirmed their absence in the instantaneous structures. This deviation is due to a precession-like motion of some oxygen atoms around the AlÀ P connection line, which moves their time-averaged positions closer to this line. In hydrated AlPO-11, some of the water molecules are coordinated to framework Al atoms, leading to an octahedral coordination of 1/5 of the Al sites. DFT optimisations and AIMD simulations on partially hydrated models delivered evidence for a preferential adsorption at the Al1 site. No dynamic disorder was observed for the hydrated form.

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“…[104] Although the DFT machinery surely has limitations due to self-interactions [105,106] for most purposes such scheme delivers a satisfactory accuracy-at a viable cost, as evidenced by benchmark calculations on various zeolitic frameworks. [107][108][109][110][111][112] The selection of PBE-D2 for the present case was prompted by its reliability in reproducing the average framework structure of LTL, [113] high-silica ferrierite, [42,98] and chabazite [97] obtained from in situ diffraction experiments. Such protocol delivers an adequate description of physico-chemical properties of molecules at material interfaces.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Steering polymer growth by molding nanochannels: 1,5-hexadiene polymerization in high silica mordenite

Fabbiani

Confalonieri

Morandi

et al. 2021

Microporous and Mesoporous Materials

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Zeolites are known as scaffolds for the assembly of molecules via non-covalent interactions, yielding organized supramolecular materials. Yet their potential in driving the growth of low-dimensional systems requiring covalent bond formation is still uncharted. We incorporated 1,5-hexadiene in the channels of a high-silica mordenite and analyzed the material by infrared spectroscopy, X-Ray powder diffraction, thermogravimetric and modeling techniques. Thanks to the few zeolite acid sites, 1,5-hexadiene experiences a slow conversion to a polymer, mainly formed by cyclopentane units and featuring short side chains able to fit the channels. The shape-directing abilities of zeolite framework play a twofold role, involving first the organization of the monomers inside the void-space and then the linear growth of the chain, dictated by the channel geometry. These findings highlight the molding action of zeolites in directing transformations of covalent bonds under ambient conditions and may provide insights for obtaining confined polymers with intriguing perspective applications. File list (3) download file view on ChemRxiv MOR-hexa_29042020_chemrxiv.pdf (1.86 MiB) download file view on ChemRxiv Channel.png (88.57 KiB) download file view on ChemRxiv Supporting-MOR-hexa_29042020_chemrxiv.pdf (508.03 KiB) Steering polymer growth by molding nanochannels: 1,5-hexadiene polymerization in high silica mordenite.

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A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite

Cited by 16 publications

References 67 publications

Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations

Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations

Revisiting the Structure of Calcined and Hydrated AlPO‐11 with DFT‐Based Molecular Dynamics Simulations**

Steering polymer growth by molding nanochannels: 1,5-hexadiene polymerization in high silica mordenite

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