Calculations of pore size distributions in nanoporous materials from adsorption and desorption isotherms

Ravikovitch, Peter I.; Neimark, Alexander V.

doi:10.1016/s0167-2991(00)80262-1

Cited by 51 publications

(42 citation statements)

References 27 publications

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“…This is probably the reason why this elegant thermodynamic treatment of a complex, but still solvable pore space geometry has not found further attention so far. On a side note we mention that although such continuum approaches often exhibit deviations from microscopic simulations particularly at small pore sizes below 5 nm, general trends and at least qualitative agreement is still to be expected (Ravikovitch and Neimark 2000).…”

Section: Discussionmentioning

confidence: 94%

Capillary bridge formation between hexagonally ordered carbon nanorods

et al. 2020

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Capillary condensation within the pore space formed by a hexagonal arrangement of carbon nanorods is investigated using a thermodynamic model. Numerical solution of the corresponding non-linear differential equations predicts two characteristic equilibrium phase transitions corresponding to liquid-bridge formation between adjacent rods, and the subsequent filling of the entire pore space with liquid adsorbate at higher relative pressure, respectively. These separate transitions are predicted for a wide range of porosities, as demonstrated for two non-polar fluids, nitrogen and n-pentane, employing experimentally determined reference isotherms to model the fluid-solid interactions. The theoretical predictions are compared to experimental data for nitrogen and n-pentane adsorption in an ordered mesoporous CMK-3 type material, with the necessary structural parameters obtained from small-angle X-ray scattering. Although the experimental adsorption isotherms do not unambiguously show two separate transitions due to a high degree of structural disorder of the mesopore space, their general trends are consistent with the theoretical predictions for both adsorbates.

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Section: Discussionmentioning

confidence: 94%

Capillary bridge formation between hexagonally ordered carbon nanorods

et al. 2020

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“…Some theories such as the Barrett, Joyner, and Halenda method (BJH) [33], the modified version of BJH recently developed by Kruk, Jaroniec, and Sayari (KJS) [34,35], the theory of Broekhoff and Boer (BdB) [36,37], and its modifications [38][39][40][41] use the reference system directly in the form of an experimental t-curve. The Horvath-Kawazoe [42] (HK) method developed for microporous carbonaceous materials uses the Lennard-Jones (LJ) potential [42][43][44] derived from the perfect graphite sheets that make up the pore walls. The most sophisticated non-local density functional theory (NLDFT) [36][37][38][39][40][41][42][43][44][45][46][47] is also implicitly based on a reference adsorption isotherm of a nonporous solid because the solid-fluid molecular parameters are chosen to correlate the experimental reference isotherm.…”

Section: Basic Fundamentals Of Psd Nldft and Qsdft (Pore Size Distrmentioning

confidence: 99%

“…The Horvath-Kawazoe [42] (HK) method developed for microporous carbonaceous materials uses the Lennard-Jones (LJ) potential [42][43][44] derived from the perfect graphite sheets that make up the pore walls. The most sophisticated non-local density functional theory (NLDFT) [36][37][38][39][40][41][42][43][44][45][46][47] is also implicitly based on a reference adsorption isotherm of a nonporous solid because the solid-fluid molecular parameters are chosen to correlate the experimental reference isotherm. Therefore, the correct choice of a reference system is very important to obtain PSD reliably.…”

Section: Basic Fundamentals Of Psd Nldft and Qsdft (Pore Size Distrmentioning

confidence: 99%

Graphene Oxide: Study of Pore Size Distribution and Surface Chemistry Using Immersion Calorimetry

2020

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In this work, the textural parameters of graphene oxide (GO) and graphite (Gr) samples were determined. The non-local density functional theory (NLDFT) and quenched solid density functional theory (QSDFT) kernels were used to evaluate the pore size distribution (PSD) by modeling the pores as slit, cylinder and slit-cylinder. The PSD results were compared with the immersion enthalpies obtained using molecules with different kinetic diameter (between 0.272 nm and 1.50 nm). Determination of immersion enthalpy showed to track PSD for GO and graphite (Gr), which was used as a comparison solid. Additionally, the functional groups of Gr and GO were determined by the Boehm method. Donor number (DN) Gutmann was used as criteria to establish the relationship between the immersion enthalpy and the parameter of the probe molecules. It was found that according to the Gutmann DN the immersion enthalpy presented different values that were a function of the chemical groups of the materials. Finally, the experimental and modeling results were critically discussed.

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“…For both bulk and HOZs, modern pore modelling techniques based on non-localized density functional theory (NLDFT) are now routinely adopted for the assessment of micro- and mesopore sizes, volumes and surface areas in a single approach, yielding a good agreement with Brunauer–Emmett–Teller surface area and capillary condensation 70 . Nevertheless, these approaches may be in danger of becoming too ‘press button'.…”

Section: Pore Architecturementioning

confidence: 99%