Molecules,
Journal Year:
2024,
Volume and Issue:
29(22), P. 5228 - 5228
Published: Nov. 5, 2024
We
performed
first-principle
molecular
dynamics
(FPMD)
calculations
to
test
the
total
attraction
force
on
a
physisorbed
molecule
at
given
temperature
and
ambient
pressure
applied
it
hydrogen
storage
2D
material
MoP2.
considered
pristine
one
with
12.5%
of
Mo
vacancies.
By
optimization,
we
calculated
gravimetric
capacity
for
MoP2
5.72%,
an
adsorption
energy
-0.13
eV/molecule.
found
6.02%
-0.14
eV/molecule
defective
surface.
Next,
our
approach
determine
if
physisorption
obtained
by
simple
optimization
exists
pressure.
used
this
number
molecules
adsorbed
surface
temperature.
Thus,
conducted
FPMD
calculation
T
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.
