4.6 Article

Improved Direct Correlation Function for Density Functional Theory Analysis of Pore Size Distributions

Journal

JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 40, Pages 17428-17436

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/jp902803t

Keywords

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Funding

  1. National Nature Science Foundation of China [20576006, 20876007]

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An improved direct correlation function is proposed and applied to construct an accurate free energy functional. The theoretical method is extended to analyze the pore size distributions (PSDs) of both slit- and cylindrical-shaped carbonaceous materials. With the same parameters for the fluid and material as in the Simulation, the model is much more advantageous than the known density functional methods for calculating the adsorption isotherms in individual pores. The overall PSDs for two model carbons are evaluated for CH4, CF4, and SF6 absorbates, and good results are obtained. The results are reliable because the two model carbons have structures that are exactly known. Encouraged by the success with slit pores, we further extend the model to the internal cylindrical space of a single-walled carbon nanohorn. The PSDs of the carbon nanohorn are evaluated, and satisfactory results are again obtained.

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