Dry ball-milling preparation and characterization of graphite-phthalocyanine composites
Por:
Basiuk, Vladimir A., Mendoza-Dominguez, Carlos U., Meza-Laguna, Victor, Molina-Sevilla, Paola, Alvarez-Zauco, Edgar, Serrano, Manuel, Vlasova, Marina, Basiuk, Elena V.
Publicada:
2 sep 2023
Ahead of Print:
1 may 2023
Resumen:
The hybrids of phthalocyanines with carbon nanotubes, graphene and
graphene oxide were demonstrated previously to be promising for
different catalytical, electrocatalytical and other applications.
Nevertheless, the above carbon nanomaterials are toxic and relatively
expensive. We attempted to substitute them by low-cost and harmless
graphite, using dry ball-milling of graphite-phthalocyanine mixtures
under mild conditions. According to scanning electron microscopy imaging
and powder X-ray diffraction, the composites obtained exhibit the
absence of crystalline phthalocyanine phase, which implies high
efficiency of phthalocyanine milling. According to Raman spectroscopy
data, the mechanochemical treatment does not provoke the formation of
large amounts of defects in graphite, but instead helps its exfoliation.
The composites were characterized by UV-visible spectroscopy and thermal
gravimetric analysis, which showed that all of them exhibit a reduced
thermal stability compared to unprocessed graphite by roughly 100-250
degrees C. The strength of interaction of phthalocyanines with a
graphene sheet (as a graphite surface model), geometries and selected
electronic parameters (frontier orbital and spin density distribution,
HOMO-LUMO gap energies) of the resulting noncovalent complexes were
analyzed at the PBE-D2/DNP theoretical level. The interactions of
phthalocyanines with the graphene sheet are strong, with the calculated
formation energies (absolute values) for the noncovalent complexes of
62.1-70.1 kcal/mol.
Filiaciones:
Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City, Mexico
Univ Autonoma Estado Morelos, Ctr Invest Ingn & Ciencias Aplicadas, Cuernavaca, Morelos, Mexico
Univ Nacl Autonoma Mexico, Fac Ciencias, Mexico City, Mexico
Univ Nacl Autonoma Mexico, Inst Ciencias Aplicadas & Tecnol, Mexico City, Mexico
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