Publication | Closed Access
Carbon materials: theory and practice.
63
Citations
2
References
2008
Year
Unknown Venue
EngineeringComputational ChemistryChemistryCarbon-based MaterialLdft PredictionsCarbon-based FilmsCarbon NanotubesMaterials ScienceMolecular SolidChemisorptionCarbon MaterialsPhysical ChemistryAdsorptionQuantum ChemistryAdsorption IsothermsCarbonizationPhysicochemical AnalysisNatural SciencesLdft Model
The goal of this chapter is to show results of systematic calculations for adsorption from binary non-electrolyte solutions using Lattice Density Functional Theory (LDFT). It is shown that several of the basic types of adsorption isotherms in the experimental classification Correspondence/Reprint request: Dr. hab. Artur P. Terzyk, Prof. of N.C.U., Dept. Chemistry, Physicochemistry of Carbon Materials Research Group, 7 Gagarin St. 87-100 Torun, Poland. E-mail: aterzyk@chem.uni.torun.pl URL: http://www.chem.uni.torun.pl/~aterzyk/ P. A. Gauden et al. 518 proposed by Giles et al. can be predicted from LDFT with reasonable estimates for the adsorbent-adsorbate and adsorbate-adsorbate interaction energies. Varying the values of the energetic parameters allows one to investigate the behaviour of adsorption isotherms for solutions, the phase transitions that can occur, and the changes from one classification to another. LDFT predictions are compared with experimental results published by several authors. Moreover we show the fitting of LDFT model to experimental data of sorption on activated carbons.
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