Despite the ever-growing demand for benzene–toluene–xylene
(BTX), the alternative route of production from tree-borne oils is
rarely investigated and poorly understood. Here, we have synthesized
a Zn-loaded Y-zeolite catalyst for the continuous production of bio-BTX
from tree-borne oils (nonedible seed oil), e.g., neem oil. Our approach
involves low-temperature selective cracking–dehydrogenation–aromatization
of neem oil over metal-supported catalysts to xylene-rich aromatics.
The physicochemical properties of the prepared catalyst were characterized
using powder XRD, N2 physisorption, TEM, NH3-TPD, XPS, Py-FTIR, solid-NMR, and TG analyses. Mesoporous Y-zeolites
with a pore diameter of 7.4 Å showed better selectivity toward
aromatics and were found to be the most effective catalyst for the
aromatization process, especially for BTX. The aromatic yield was
found to increase with the addition of Zn, and the highest conversion
of 90–94% with an ∼75% BTX yield was achieved with the
ZnY catalyst. During aromatization, a sizable number of short alkanes
and olefins were also obtained on acidic Y-zeolites. The off-gas composition
shows the presence of ∼45% C2–C4 olefins with 8.9% H2. The incorporation of Zn species
can promote the dehydrogenation activity, and the subsequent aromatization
required a suitable pore network. The optimized ZnY catalyst inspires
the formation of toluene and xylenes, inhibiting the formation of
benzene and gaseous alkanes.
Density functional theory (DFT) used
to study the encapsulation
of copper(II)phthalocyanine and chlorine-substituted copper(II)phthalocyanine
to a zeolite-Y framework. Changes occurring in the redox properties,
as well as the red shift of the time-dependent DFT (TD-DFT) spectra,
point out the influence of encapsulation on the geometric parameters
of the complexes. Also, the TD-DFT calculations show good agreement
with the energy changes occurred in the highest occupied molecular
orbital and lowest unoccupied molecular orbital. DFT-based descriptors
are used for scrutinizing the reactivity of the encapsulated complexes
and a mechanism of the glycidol formation is proposed based on the
energetics involved in the transformation.
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