A phytochemical-containing metal-organic framework: Synthesis, characterization and molecular simulations for hydrogen adsorption

Demir S., Cepni H. M., TOPCU Y., Holynska M., Keskin S.

INORGANICA CHIMICA ACTA, vol.427, pp.138-143, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 427
  • Publication Date: 2015
  • Doi Number: 10.1016/j.ica.2014.12.010
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.138-143
  • Keywords: Ferulic acid, Metal-organic framework, Hydrogen storage, Phytochemical, Molecular simulations, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, COMPLEXES, CRYSTAL, CONVERSION, CLUSTERS, LIGAND, GASES
  • Recep Tayyip Erdoğan University Affiliated: Yes


As a result of involvement of all carboxylato/methoxo/oxo donor oxygen atoms of a phytochemical ferulic acid with zinc ions, a Zn-ferulate metal-organic framework (PhytoMOF-1), {[Zn-2(fer)(2)]}(n) is formed. The structure of PhytoMOF-1 was characterized by single crystal X-ray diffraction studies. PhytoMOF-1 contains channels with a considerable diameter of 15.1(1) x 17.2(1) angstrom. The total void volume of PhytoMOF-1 is similar to 3517 angstrom(3). N-2 adsorption/desorption analyses indicate that the PhytoMOF-1 is porous. Molecular simulations show that PhytoMOF-1 might store hydrogen. The luminescent properties of PhytoMOF-1 are quenched upon the adsorption of toluene and nitrobenzene. (C) 2014 Elsevier B.V. All rights reserved.