ZIF-67 Framework

A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

Panagiotis Krokidas, Marcelo Castier, Salvador Moncho Escriva, Dusan N. Sredojevic, Edward Brothers, Hyuk Taek Kwon, Hae Kwon Jeong, Jong Suk Lee, Ioannis Economou

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

ZIF-67, a Co-substituted ZIF-8 structure, is investigated as a candidate for the industrially highly demanding propylene/propane separation, with the use of computational techniques for the first time. A new force field for the ZIF-67 framework based on density functional theory calculations is reported along with a recently developed force field for ZIF-8. The new force field is validated through comparison with structural data for ZIF-67 from the literature. Molecular dynamics simulations are reported for ZIF-67, showing a dramatic increase of propylene/propane corrected diffusivities ratio when compared to ZIF-8, implying a huge improvement in the separation of the mixture. The sieving mechanism of ZIF frameworks is investigated, and the results yield a dependency of the swelling motion of the gates from the bonding of the metal atom with its surrounding atoms. The presence of Co in the modified framework results in a tighter structure with a smaller oscillation of the gate opening, which leads to a narrower aperture. The results from the simulations and experiments in ZIF-67 place this new structure at the top of the candidates for propylene/propane separation.

Original languageEnglish
Pages (from-to)8116-8124
Number of pages9
JournalJournal of Physical Chemistry C
Volume120
Issue number15
DOIs
Publication statusPublished - 5 May 2016

Fingerprint

Propane
data simulation
propylene
propane
field theory (physics)
Propylene
gates (openings)
Atoms
simulation
swelling
diffusivity
Density functional theory
atoms
Swelling
Molecular dynamics
apertures
Metals
molecular dynamics
density functional theory
oscillations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this

ZIF-67 Framework : A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations. / Krokidas, Panagiotis; Castier, Marcelo; Moncho Escriva, Salvador; Sredojevic, Dusan N.; Brothers, Edward; Kwon, Hyuk Taek; Jeong, Hae Kwon; Lee, Jong Suk; Economou, Ioannis.

In: Journal of Physical Chemistry C, Vol. 120, No. 15, 05.05.2016, p. 8116-8124.

Research output: Contribution to journalArticle

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