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Title: Functionalization of SBA-15 mesoporous silica by Cu-phosphonate units: Probing of synthesis route

Mesoporous silica SBA-15 containing propyl-copper phosphonate units was investigated. The structure of mesoporous samples was tested by N{sub 2} isothermal sorption (BET and BHJ analysis), TEM microscopy and X-Ray scattering. Quantitative analysis EDX has given information about proportions between component atoms in the sample. Quantitative elemental analysis has been carried out to support EDX. To examine bounding between copper atoms and phosphonic units the Raman spectroscopy was carried out. As a support of Raman scattering, the theoretical calculations were made based on density functional theory, with the B3LYP method. By comparison of the calculated vibrational spectra of the molecule with experimental results, distribution of the active units inside silica matrix has been determined. - Graphical abstract: The present study is devoted to mesoporous silica SBA-15 containing propyl-copper phosphonate units. The species were investigated to confirm of synthesis procedure correctness by the micro-Raman technique combined with DFT numerical simulations. Complementary research was carried out to test the structure of mesoporous samples. - Highlights: • SBA-15 silica functionalized with propyl-copper phosphonate units was synthesized. • Synthesis efficiency probed by Raman study supported with DFT simulations. • Homogenous distribution of active units was proved. • Synthesis route enables precise control of distance betweenmore » copper ions.« less
Authors:
 [1] ;  [2] ;  [3]
  1. Czestochowa University of Technology, Institute of Computational Intelligence, Al. Armii Krajowej 36, 42-201 Czestochowa (Poland)
  2. (Poland)
  3. Czestochowa University of Technology, Institute of Physics, Al. Armii Krajowej 19, 42-201 Czestochowa (Poland)
Publication Date:
OSTI Identifier:
22451135
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 220; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTERIZED SIMULATION; CONTROL; COPPER; COPPER IONS; DENSITY FUNCTIONAL METHOD; EFFICIENCY; MOLECULES; NANOSTRUCTURES; NANOTECHNOLOGY; PROBES; RAMAN EFFECT; RAMAN SPECTROSCOPY; SILICA; SORPTION; SPECTRA; SYNTHESIS; TRANSMISSION ELECTRON MICROSCOPY; X-RAY DIFFRACTION