A DFT study of adsorption hydrogen on the Li-FAU zeolite

Kang, Lihua; Deng, Wei; Han, Keli; Zhang, Tao; Liu, Zhongmin

doi:10.1016/j.ijhydene.2007.08.027

Cited by 36 publications

(12 citation statements)

References 48 publications

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“…Many works have devoted to understanding the interactions between H 2 and metal-exchanged zeolites [8,11,12,[16][17][18]22]. Using inelastic neutron scattering spectra and density functional calculations, Eckert and his coworkers [5,15] determined that H 2 molecules are adsorbed on the metal sites of Fe III , Cu I /ZSM-5 zeolites via the g 2 -binding mode, which are consistent with our recent theoretical results [12,19].…”

Section: Introductionsupporting

confidence: 82%

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Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study

Yang

Zhou

Liu

et al. 2012

Microporous and Mesoporous Materials

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Section: Introductionsupporting

confidence: 82%

“…It indicates the less activation for the latter case [17], and as a result, the adsorption energies are lowered from À53.4 to À16.1 kcal mol…”

Section: Factors Affecting the Adsorption Energiesmentioning

confidence: 95%

Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study

Yang

Zhou

Liu

et al. 2012

Microporous and Mesoporous Materials

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“…This is exemplified by their lack of combustibility both in air and, in particular, in a hydrogen atmosphere. The hydrogen storage capacities of X-type zeolites have been reported experimentally and theoretically [6][7][8][9]. However, little attention was previously paid to the transport properties of adsorbed hydrogen molecules which play a central role in catalytic and separation processes [10] that take place within zeolite cavities [11].…”

Section: Introductionmentioning

confidence: 99%

Molecular‐Dynamics Simulation of Self‐Diffusion of Molecular Hydrogen in X‐Type Zeolite

2013

Journal of Chemistry

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The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77-293 K and the pressure range of 10-2700 kPa, the self-diffusion coefficients are found to range from 1.61 × 10 −9 m 2 ⋅s −1 to 3.66 × 10 −8 m 2 ⋅s −1 which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS) and pulse field gradients nuclear magnetic resonance (PFG NMR) measurements. The self-diffusion coefficients decrease with increasing pressure due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increase with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent.

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“…Density functional theory (DFT) method is well-accepted tool to investigate the electronic state of adsorbents. [30][31][32][33][34][35][36][37][38][39][40][41] A limited number of theoretical studies based on quantum mechanical calculations have been reported for considering the adsorption of unsaturated and saturated hydrocarbons in nano-porous zeolite cavities. The present paper is devoted to the systematic high-level quantum mechanical study for both ethane and ethylene interactions on monovalent cation encapsulated nano-porous Faujasite type zeolite.…”

Section: Introductionmentioning

confidence: 99%