Density functional theory model of adsorption deformation

Peter I. Ravikovitch, Alexander V. Neimark

Research output: Contribution to journalArticlepeer-review

139 Scopus citations


Molecules adsorbed in pores cause elastic deformations of the solid matrix leading to either contraction or swelling of the material. Although experimental manifestation of adsorption-induced deformation in clays, coals, carbons, silicas, and other materials has been known for a long time, a rigorous theoretical description of this phenomenon is lacking. We report the nonlocal density functional theory (NLDFT) calculations that reproduce almost quantitatively the adsorption and strain isotherms of Kr and Xe on zeolite X. This system exhibits characteristic contraction at low vapor pressures and swelling at high vapor pressures. We show that the experimentally observed changes in the adsorbent volume are proportional to the solvation (disjoining) pressure caused by the adsorption stress exerted on the pore walls. The proposed NLDFT model can be used for the interpretation of adsorption measurements in micro-and mesoporous materials and for the characterization of their mechanical properties.

Original languageEnglish (US)
Pages (from-to)10864-10868
Number of pages5
Issue number26
StatePublished - Dec 19 2006

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


Dive into the research topics of 'Density functional theory model of adsorption deformation'. Together they form a unique fingerprint.

Cite this