Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures

Serguei Patchkovskii; Thomas Heine

doi:10.1039/b617657g

Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures

Serguei Patchkovskii, Thomas Heine

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

We present a simple method for estimation of the adsorption free energy of lightweight featureless molecules in nanoporous structures. The partition function of the system is computed quantum mechanically within the ideal gas approximation, and leads directly to the free adsorption energy. Storage capacities can be estimated by combining the ideal gas results with the real gas equation of state. Two possible implementations of the approach are discussed. The assumptions and potential sources of errors in the calculations are analyzed. The performance of the method is illustrated for graphitic slit pores and solid C₆₀.

Original language	English
Pages (from-to)	2697-2705
Number of pages	9
Journal	Physical Chemistry Chemical Physics
Volume	9
Issue number	21
DOIs	https://doi.org/10.1039/b617657g
Publication status	Published - 2007

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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