Simulation of free energies of hydrogen adsorption in nanoporous systems with quantized molecular-fluid DFT

Serguei Patchkovskii, Thomas Heine

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Physisorption of H2 by nanoporous materials is among the most technologically promising hydrogen storage techniques. Classical-fluid density functional theory (DFT) is commonly used for rapid estimation of the adsorption free energies. For the light hydrogen guest, quantum effects may also become important. Following Kohn-Sham partitioning scheme, we develop quantized extension of the molecular-fluid DFT. The ingredients of the technique are the kinetic energy of quantized ideal gas, the mean-field interaction potential, and the excess free energy functional. The functional is constructed to reproduce the experimental equation of state, and the density profiles of the classical hydrogen adsorbed in a slit pore. We consider two functional forms of the free-energy functionals: the local-interaction expression (LIE) approximation, and the scaled-density approximation (SDA). The LIE functional reproduces adsorption thermodynamics in open pores, but not the microscopic fluid structure. The non-local SDA functional corrects this deficiency, but still fails for isolated adsorption sites.

Original languageEnglish
Title of host publicationAmerican Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
Publication statusPublished - 2009
Event237th National Meeting and Exposition of the American Chemical Society, ACS 2009 - Salt Lake City, UT, United States
Duration: 2009 Mar 222009 Mar 26

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727

Other

Other237th National Meeting and Exposition of the American Chemical Society, ACS 2009
CountryUnited States
CitySalt Lake City, UT
Period09/3/2209/3/26

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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    Patchkovskii, S., & Heine, T. (2009). Simulation of free energies of hydrogen adsorption in nanoporous systems with quantized molecular-fluid DFT. In American Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers (ACS National Meeting Book of Abstracts).