C2-Hydrocarbon Adsorption in Nano-porous Faujasite: A DFT Study

Renjith S. Pillai, Imran Khan, Elby Titus

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The shape, interaction and stability of adsorbed C2-hydrocarbon, ethane and ethylene, molecule in a nano-porous cages of zeolite molecular sieves, e.g. Faujsite, were studied by cluster based Density Functional Theory (DFT). The interactions of ethylene and ethane on nano-porous Faujasite with varying size of extra-framework cations, e.g. Li < Na < K < Rb < Cs, have been investigated using generalized gradient approximation (GGA) with PW91 correlation functional. A cluster model was taken from the single crystal data of Faujasite to investigate the interaction between nano-porous zeolite and C2-hydrcarbon. Additionally, ethane and ethylene with naked monovalent cations were optimized using the same PW91 level theory. DFT were employed to get the geometries, Mulliken partial charges and adsorption binding energies for zeolite cluster with varying size of cations. These geometric and energetic data were analyzed with respect to the size of cation. DFT results suggest that if smaller the size of the extra-framework cations stronger will be the hydrocarbon interaction in nano-porous Faujasite even if there would specific interaction.

Original languageEnglish
Pages (from-to)436-445
Number of pages10
JournalMaterials Today: Proceedings
Volume2
Issue number1
DOIs
Publication statusPublished - 2015

Fingerprint

Hydrocarbons
Zeolites
Ethane
Density functional theory
Cations
Positive ions
Adsorption
Ethylene
Monovalent Cations
Molecular sieves
Binding energy
Single crystals
Molecules
Geometry
faujasite
ethylene

Keywords

  • Adsorption
  • DFT
  • Ethane
  • Ethylene
  • Faujasite
  • Monovalent Cation

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

C2-Hydrocarbon Adsorption in Nano-porous Faujasite : A DFT Study. / Pillai, Renjith S.; Khan, Imran; Titus, Elby.

In: Materials Today: Proceedings, Vol. 2, No. 1, 2015, p. 436-445.

Research output: Contribution to journalArticle

Pillai, Renjith S. ; Khan, Imran ; Titus, Elby. / C2-Hydrocarbon Adsorption in Nano-porous Faujasite : A DFT Study. In: Materials Today: Proceedings. 2015 ; Vol. 2, No. 1. pp. 436-445.
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