Testing the feasibility of using the density functional theory route for pore size distribution calculations of ordered microporous carbons.

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Details zur Publikation

Autorinnen und Autoren: Thommes M
Zeitschrift: Molecular Simulation
Verlag: Taylor & Francis Ltd.
Jahr der Veröffentlichung: 2006
Band: 32
Heftnummer: 7
Seitenbereich: 551-555-555
ISSN: 0892-7022


The pore size distribution (PSD) characterization of microporous carbon materials is traditionally obtained from the anal. of N2 adsorption isotherms at 77 K. The authors aim at testing the feasibility of using the d. functional theory (DFT) route for PSD calcns. of interconnected carbon pore structures. The 1st step of this study was to generate using an atomistic simulation approach, an ordered porous carbon material with well-defined porosity using NaY zeolite as a templating matrix. For this purpose, the authors used the grand canonical Monte-Carlo (GCMC) technique in which the carbon-carbon interactions were described within the frame of a newly developed tight binding approach and the carbon-zeolite interactions assumed to be characteristic of physisorption. The authors calcd. the PSD of such a carbon porous material. At a 2nd stage, the authors calcd. nitrogen adsorption isotherms at different temps. These data were subsequently used as inputs for DFT calcn. to obtain the PSD. Comparisons between DFT-PSD and MC-PSD are made. In particular, with an appropriate wall thickness of two graphene layers, the PSD obtained from DFT calcn. agrees well with that from direct anal. of the simulated structure. [on SciFinder(R)]

FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Thommes, Matthias Prof. Dr.
Lehrstuhl für Thermische Verfahrenstechnik

Zuletzt aktualisiert 2019-14-03 um 20:53