Scientific Reports,
Journal Year:
2024,
Volume and Issue:
14(1)
Published: Nov. 26, 2024
In
this
study,
we
investigate
the
adsorption
of
harmful
gases
-
CO,
NO,
NO2,
SO2,
and
O3
molecules
on
a
B2N
monolayer
using
periodic
density
functional
theory.
The
energy
values
for
CO/B2N,
NO/B2N,
NO2/B2N,
SO2/B2N,
O3/B2N
complexes
are
determined
to
be
-1.96,
-1.39,
-1.80,
-0.70,
−
2.36
eV,
respectively.
has
ability
adsorb
gas
molecules,
even
in
humid
air,
displays
favorable
standard
recovery
time
when
exposed
SO2
gas.
Consequently,
impact
transmission
characteristics
been
assessed
through
current-voltage
analysis.
These
findings
great
importance
as
they
serve
demonstrate
remarkable
sensing
capabilities
efficiently
detecting
desorption
is
quite
long,
thereby
indicating
stability
sheet
these
gases.
current
study
offer
valuable
insights
further
research
into
potential
utilization
monolayers
long-term
monitoring
purification
applications,
specifically
relation
four
toxic
gases:
O3.
Langmuir,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 22, 2025
Penta-octagraphene
(POG)
is
a
newly
suggested
two-dimensional
carbon
allotrope
recognized
for
its
distinct
configuration
and
fascinating
electronic
characteristics.
This
work
presents
new
inorganic
counterpart
of
POG,
named
POG-B4C2N3,
designed
through
density
functional
theory
(DFT)
calculations.
structure
exhibits
direct
band
gap
transition
at
the
X-point,
measured
0.32/0.86
eV
with
PBE/HSE
functionals.
Mechanical
properties
were
comprehensively
assessed,
showcasing
Young's
modulus
(Ymax/Ymin
=
157.12/100.84
N/m)
shear
(Gmax/Gmin
83.03/38.09
N/m),
alongside
Poisson's
ratio
(νmax/νmin
0.58/-0.09),
indicating
that
POG-B4C2N3
an
auxetic
material.
Additionally,
Li
decoration
on
this
monolayer
was
studied
to
investigate
potential
enhance
hydrogen
storage
physisorption.
The
Li@POG-B4C2N3
system
shows
robust
physisorption
(adsorption
energies
ranging
from
−0.35
−0.19
eV),
high
capacity
(8.35
wt
%),
effective
desorption
dynamics,
positioning
novel
material
as
promising
platform
reversible
storage.
