Journal ArticleDOI
Unified Approach to Pore Size Characterization of Microporous Carbonaceous Materials from N2, Ar, and CO2 Adsorption Isotherms†
TLDR
In this paper, a unified approach to pore size characterization of microporous carbonaceous materials such as activated carbon and carbon fibers by nitrogen, argon, and carbon dioxide adsorption at standard temperatures, 77 K for N2 and Ar and 273 K for CO2, was presented.Abstract:
We present a unified approach to pore size characterization of microporous carbonaceous materials such as activated carbon and carbon fibers by nitrogen, argon, and carbon dioxide adsorption at standard temperatures, 77 K for N2 and Ar and 273 K for CO2. Reference isotherms of N2, Ar, and CO2 in a series of model slit-shaped carbon pores in the range from 0.3 to 36 nm have been calculated from the nonlocal density functional theory (NLDFT) using validated parameters of intermolecular interactions. Carbon dioxide isotherms have also been generated by the grand canonical Monte Carlo (GCMC) method based on the 3-center model of Harris and Yung. The validation of model parameters includes three steps: (1) prediction of vapor−liquid equilibrium data in the bulk system, (2) prediction of adsorption isotherm on graphite surface, (3) comparison of the NLDFT adsorption isotherms in pores to those of GCMC simulations, performed with the parameters of fluid-fluid interactions, which accurately reproduce vapor−liqui...read more
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Phase Behavior and Adsorption of Pure Substances and Mixtures and Characterization in Nanopore Structures by Density Functional Theory
TL;DR: In this paper, an engineering density functional theory (DFT) combined with the Peng-Robinson equation of state (EOS) is applied to investigate the adsorption and phase behavior of pure substances and mixtures in nanopores, and include the characterization of pore structure of porous media.
Journal ArticleDOI
Micropore analysis of polymer networks by gas sorption and 129Xe NMR spectroscopy: toward a better understanding of intrinsic microporosity.
TL;DR: The observed swelling indicates that this "soft" microporous matter might have a different micropore size in the solvent swollen/filled state that in the dry state, which was not expected based on the molecular design.
Journal ArticleDOI
Pore Characterization of Carbonaceous Materials by DFT and GCMC Simulations: A Review
Duong D. Do,H.D. Do +1 more
TL;DR: A review of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques is given in this paper.
Journal ArticleDOI
High-yield, fluoride-free and large-scale synthesis of MIL-101(Cr)
Tian Zhao,Felix Jeremias,Felix Jeremias,Ishtvan Boldog,Binh D. Nguyen,Stefan K. Henninger,Christoph Janiak +6 more
TL;DR: The effect of inorganic and organic acid modifiers was thoroughly investigated in the synthesis of MIL-101(Cr) and HNO3 could increase the yield to over 80% of a product with average SBET > 3200 m(2) g(-1) in repeated experiments (from an average of 50% in most published syntheses) in small-scale laboratory synthesis.
Journal ArticleDOI
Progress in supercapacitors: roles of two dimensional nanotubular materials
TL;DR: In this article, the authors present the evolution, classification, functionality, and application of supercapacitors from the viewpoint of nanostructured materials to apprehend the mechanism and construction of advanced supercapACDs for next-generation storage devices.
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