Journal of Saudi Chemical Society,
Journal Year:
2023,
Volume and Issue:
27(4), P. 101667 - 101667
Published: June 1, 2023
This
study
is
aimed
at
investigating
the
potential
of
transition
metals
(Cu,
Ag,
Au)
doped
gallium
nitride
nanotubes
(GaNNTs)
as
sensor
materials
for
enhanced
detection
hexabromodiphenyl
ether
(HBDE)
an
emerging
organic
pollutant
that
has
been
linked
to
several
health
problems,
including
developmental
and
neurological
disorders,
hormonal
imbalances,
cancer.
Using
density
functional
theory
(DFT)
method
B3LYP-D3(BJ)/def2SVP
level
theory,
pristine
metal
(Ag,
Au,
Cu)
(GaNNT)
nanotube
sense
detect
HBDE
was
evaluated.
The
interaction
on
surface
evaluated
two
sites,
bromine
(Br)
oxygen
(O)
sites
evaluate
best
conformation
adsorption.
results
showed
Br
site
preferred
adsorption
with
binding
energies
−43.926
kcal/mol,
kcal/mol
−31.376
[email
protected],
protected]
respectively.
mechanism
found
be
chemisorption
doping
GaNNT
enhance
conductivity
sensitivity
towards
adsorbent.
result
thermodynamic
assay
also
affirmed
spontaneous
favorable
nature
Overall,
various
analysis
considered
so
far,
points
functionalized
could
used
HBDE.
Chemical Physics Impact,
Journal Year:
2024,
Volume and Issue:
8, P. 100510 - 100510
Published: Feb. 5, 2024
The
intrinsic
structural
characteristics
of
covalent
organic
frameworks
(COFs)
significantly
influence
their
adsorption
capabilities,
particularly
in
the
context
glyphosate.
In
this
study,
diverse
COFs,
incorporating
distinctive
functional
groups
(-COOH,
-NH2,
-NO2,
and
-CF3),
were
strategically
designed
to
showcase
effectiveness
functionalized
COFs
adsorbing
glyphosate
utilizing
density
theory
(DFT)
at
M06-2X/Gen/6-311G(d)/LanL2DZ
method.
non-covalent
nature
interactions
seen
systems
was
through
a
visual
such
as
QTAIM
NCI
analyses.
phenomena
results
chemisorption,
with
GCS@COF-NH2
(CN1)
complex
possessing
highest
negative
energy
-1.313
eV.
Also,
relatively
higher
values
observed
GCS@COF-CF3
(CC1)
(-1.305
eV),
GCS@COF-COOH
(CC2)
(-1.239
GCS@COF-NO2
(CN2)
(-1.147
eV)
complexes.
surfaces
are
stabilized
due
increment
Eg
upon
adsorption,
CN2
CN1
complexes
least
gap
values,
indicating
lower
stability
electrical
conductivity,
electron
distribution,
sensitivity.
Hence,
COF-NH2
surface
has
potential
be
used
an
adsorbent
material
for
pollutants,
then
followed
by
COF-NO2
surface.
