Results in Chemistry,
Journal Year:
2024,
Volume and Issue:
9, P. 101672 - 101672
Published: July 1, 2024
We
perform
total
energy
and
electronic
structure
calculations
to
analyse
the
adsorption
of
Carbon
dioxide
monoxide
molecules
on
Si-doped
single-walled
aluminium
nitride
nanotubes
(AlNNTs)
(7,7)
(6,4)
chirality
using
local
density
approximation
(LDA)
in
framework
functional
theory
(DFT).
The
results
reveal
that
doped
Si-(7,7)
AlNNT
system
show
highest
sensing
potential
approximately
80%
gas
for
both
CO2
CO.
However,
Si-(6,4)
indicates
a
recovery
time
1.68
sec,
6-fold
better
compared
with
Si-(7,7).
find
pristine
adsorbs
gases
longer
times,
making
it
unsuitable
as
sensor
suggest
strong
bonding
exist
between
them
difficult
dissociate.
These
findings
demonstrate
application
highly
effective
detecting
CO
greenhouse
paving
way
development
advance
technologies
at
nanoscale.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(2)
Published: Jan. 1, 2025
Abstract
In
this
paper,
attempts
were
made
to
investigate
the
adsorption
potential
of
pristine
and
alkaline
earth
metal
(AEM)‐decorated
C
24
N
fullerenes
toward
halomethanes
(XCH
3
,
where
X═F,
Cl,
Br).
By
means
DFT
calculations,
XCH
⋯C
⋯AEM@C
complexes
(AEM═Be
Mg)
adequately
examined.
Upon
energetic
features,
FCH
⋯Mg@C
complex
exhibited
most
negative
interaction
energies
with
values
−21.01
−22.61
kcal/mol,
respectively.
From
thermodynamic
analysis,
spontaneous
exothermic
natures
interactions
affirmed,
unveiling
favorable
role
Mg
decoration
in
enhancing
process.
SAPT
electrostatic
forces
dominated
within
⋯Be/Mg@C
complexes.
FMOs
notable
alterations
distribution
molecular
orbitals
studied
noticed,
indicating
effect
on
electronic
features
fullerenes.
Further,
E
gap
decreased
after
process
which
enhanced
electrical
conductivity
fullerens.
DOS
plots,
capacity
Be/Mg@C
adsorb
molecules
was
affirmed.
Solvation
demonstrated
favorability
water
phase.
The
present
findings
established
AEM@C
as
effective
candidates
for
detecting
halomethanes.
