Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene

Experimental isotherms of N2 and CO2 on carbon‐based porous materials and models of the physisorption of gases on surfaces are used to obtain the pore size distribution (PSD). An accurate modelization of the physisorption of N2 and CO2 on the surface of carbon‐based porous materials is important to...

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Veröffentlicht in:	Journal of computational chemistry 2022-08, Vol.43 (21), p.1403-1419
Hauptverfasser:	Rayón, Víctor M., Cabria, Iván
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene Carbon dioxide Carbon sequestration DFT Dispersion dispersion interactions gas storage Graphene Hydrocarbons physisorption Pore size distribution Porous materials
Online-Zugang:	Volltext
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