Understanding the dynamics, self-diffusion, and microscopic structure of hydrogen inside the nanoporous Li-LSX zeolite

Kowsari, Mohammad H.; Naderlou, Shabnam

doi:10.1016/j.micromeso.2016.10.042

Cited by 12 publications

(7 citation statements)

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“…These results confirm the findings of our previous work on the effect of cation mobility on the dynamics of guest molecules. 85 From Fig. 13b and c, we can see the effect of the presence of water molecules on the movement dynamics of NO and CO molecules.…”

Section: Resultsmentioning

confidence: 89%

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Naderlou

Vahedpour

Franz

2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 89%

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Naderlou

Vahedpour

Franz

2023

Phys. Chem. Chem. Phys.

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“…The atomic structure models of Li-LSX FAU zeolites are constructed based on the reported theoretical and experimental data of lattice constant and atom coordinates [ 4 , 5 ]. The Li + cations at various sites with different symmetrical attributes in Li-LSX unit cell are individually substituted by Ag cations to model Ag-exchange Li-LSX (Ag x Li 1− x -LSX) zeolites, which will be as the initial structure for further geometry optimization of first-principles total energy calculations.…”

Section: Theoretical Methodologymentioning

confidence: 99%

“…Recent studies primarily focus into controlling reactivity and exploring the correlated mechanism especially for the octahedral zeolites (faujasites) [ 1 , 2 , 3 ]. The octahedral framework structure of faujasites with nanoscale pore is constructed by eight sodalite cages that are connected by oxygen bridges between hexagonal faces, so as to build a large central supercage with a cavity of ~12 Å diameter and 12 faces of atomic ring with 7~8 Å diameter [ 4 , 5 ]. It has been demonstrated that the decorated TM cations prefer to locate inside the supercages with a diameter of ~13 Å in hydrated faujasites which can provide adequate space to accommodate hydrated cation sphere capped with different quantities of water molecules determined by cation attribute [ 6 ].…”

Section: Introductionmentioning

confidence: 99%

“…In terms of theoretical/computational researches, molecular simulations with Monte Carlo method have been performed in order to predict the preferable sites, isotherms and isosteric heat of adsorption, as well as to investigate the separating mechanism for atmosphere gas binary mixtures in Li-LSX zeolites [ 12 ]. The recent literature reviews indicate little Monte Carlo research, especially for the equilibrium adsorption properties of N 2 , O 2 and H 2 in nanoporous Li-LSX zeolites [ 4 , 13 ].…”

Section: Introductionmentioning

confidence: 99%

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Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-Principles Calculations and Molecular Simulations

Sun

Zhang

et al. 2019

Polymers

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The complex configuration, H2 adsorption binding energy, magnetic, and optical properties of FAU zeolites with Ag cations loaded by ion exchange in the vacant dielectric cavities were investigated by employing the first-principles calculations with all-electron-relativistic numerical atom-orbitals scheme and the Metropolis Monte Carlo molecular simulations. The visible absorption spectrum peaked at distinct wavelengths arranging from red or green to blue colors when changing the net charge load, due to the produced various redox states of Ag cations exchanging at multiple Li+-substituted sites. The spin population analyses indicate the ferrimagnetic coupling between Al–O–Si framework and Ag cations originates from the major ferromagnetic spin polarization in Ag cation cluster coordinating with sodalite cages, with the net spins appreciably depending on the Ag content and exchange site. The H2 adsorption capacities and binding energies represent significant dependence on the content, location, and electronic property of Ag cations introduced into the FAU zeolites. The evident decrease of H2 adsorption binding energy with increased loading concentration demonstrates repulsive interaction between H2 molecules and heterogeneous adsorption configuration on Ag cations. The adsorption sites of H2 sorted by the binding energy with different adsorption configurations were correlated with exchange sites of Ag cations under different Ag loading to comprehend the H2 adsorption mechanism.

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“…33,34,44 In addition to the study of related air separation applications of Li−LSX zeolite, previous experimental and computational reports also investigated H 2 adsorption and diffusion within Li−LSX zeolite. 26,27,45 Stuckert and Yang used Li−LSX and K− LSX zeolites in comparison with the NaX zeolite and aminegrafted SBA-15 for CO 2 capture from the atmosphere and simultaneous concentration by cyclic adsorption−desorption processes. They reported a breakthrough performance for Li− LSX with double the capacity of NaX at dry atmospheric conditions.…”

Section: Introductionmentioning

confidence: 99%

Tracing Experimentally Compatible Dynamical and Structural Behavior of Atmospheric N₂/O₂ Binary Mixtures within Nanoporous Li–LSX Zeolite: New Insights to Influence of Extra-Framework Cations by MD Simulations

Kowsari

2017

J. Phys. Chem. C

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Along with available adsorption isotherms and uptake kinetic data, microscopic knowledge of the guest self-diffusion and intracrystalline movement of the simple air binary mixture of nitrogen (N2) and oxygen (O2) within Li–LSX zeolite is needed to optimize the design and to reach a breakthrough high-efficiency of air separation process based on the selective adsorption in this zeolite. In the current work for the first time, an all-atom molecular dynamics (MD) simulation is used to study the average single-particle dynamics, self-diffusion, and microscopic structure of the atmospheric binary gaseous mixtures of N2 and O2 in Li–LSX zeolite at temperatures between (260 and 700) K. The common order of magnitude of the computed guest self-diffusion coefficients at different temperatures is in the range of 10–9 - 10–8 m2·s–1 and corresponding activation energies obtained using the Arrhenius equation varied in the range of ∼0.6 for O2 to 1.6–3.3 kcal·mol–1 for N2 in simulations with mobile and with fixed extra-framework Li+ on SIII sites (Li–III), respectively. Present results provide some new molecular-level insights into the link between the behaviors of the pendulum-like motion of Li–III with the guest molecules. Results show that O2 guest molecules freely move into the supercages and channels of the zeolite without any attachment to the key sorption cationic sites and the behavior of O2 is independent of the fixed or mobile Li–III situation during of simulations. In contrast, the oscillatory motion or immobility of the Li–III cation is found to have a surprisingly large influence on the intracrystalline N2 self-diffusion, the local (N2–Li–III) structural correlation, and the mean time of attachment of N2 to Li–III. The different observed adsorption behavior of two guest components was previously connected to the difference in their relative values of permanent quadrupole moments which causes different guest–Li–III affinities. These are well explained by a microscopic structural and dynamical analysis in current study. O2 component diffuses faster than N2 within the nanoporous Li–LSX zeolite, especially with a greater relative diffusivity difference for simulations with fixed Li–III at relatively low temperatures which correspond to favorable selective adsorption conditions. The computed O2/N2 diffusion selectivity ratio increases with decreasing temperature.

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Understanding the dynamics, self-diffusion, and microscopic structure of hydrogen inside the nanoporous Li-LSX zeolite

Cited by 12 publications

References 59 publications

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-Principles Calculations and Molecular Simulations

Tracing Experimentally Compatible Dynamical and Structural Behavior of Atmospheric N₂/O₂ Binary Mixtures within Nanoporous Li–LSX Zeolite: New Insights to Influence of Extra-Framework Cations by MD Simulations

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Understanding the dynamics, self-diffusion, and microscopic structure of hydrogen inside the nanoporous Li-LSX zeolite

Cited by 12 publications

References 59 publications

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-Principles Calculations and Molecular Simulations

Tracing Experimentally Compatible Dynamical and Structural Behavior of Atmospheric N2/O2 Binary Mixtures within Nanoporous Li–LSX Zeolite: New Insights to Influence of Extra-Framework Cations by MD Simulations

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Tracing Experimentally Compatible Dynamical and Structural Behavior of Atmospheric N₂/O₂ Binary Mixtures within Nanoporous Li–LSX Zeolite: New Insights to Influence of Extra-Framework Cations by MD Simulations