Advantages of QSDFT for Pore Size Analysis of Carbons

Quenched solid density functional theory methods that take into account the heterogeneity / surface roughness of carbons were developed and validated and are available in the Anton Paar software for pore size analysis. Methods exist for varying pore geometry and examples for activated carbons, templated mesoporous carbons, and hierarchical carbons are given.


Significant progress has been made in understanding the underlying mechanisms of gas adsorption in micro- and mesoporous materials for their structural characterization. Contributions from density functional theory (DFT), which describes the molecular level adsorption and phase behavior of fluids, aid pore size analysis. Applied DFT methods give an accurate pore size distribution (PSD) and provide pore size and volume information over the complete range of micro- and mesopores using a single method. Non-local DFT (NLDFT) methods were developed for reliable characterization of siliceous/oxidic materials and zeolites. Our instruments are equipped with a library of these NLDFT methods (which are recommended by standards organizations such as IUPAC, ISO, and ASTM).

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