Acta Physica Polonica A,
Journal Year:
2023,
Volume and Issue:
144(5), P. 402 - 405
Published: Nov. 1, 2023
The
growing
demand
for
lithium,
which
is
essential
the
production
of
batteries,
has
led
to
a
significant
rise
in
price
lithium.
quest
novel
materials
that
could
enhance
battery
performance
thus
become
key
challenge
scientists.
In
this
regard,
author
conducted
comparative
analysis
based
on
graphene,
using
density
functional
theory
and
ab
initio
molecular
dynamics
methods.
considered
comparison
include
C3B,
C3N.
For
calculations,
two-layer
systems
pristine
graphene
modified
by
substituting
carbon
atoms
with
boron
nitrogen
were
constructed.
stability
these
was
examined
Quantum
Espresso
CP2K
software
at
0
K
300
K,
respectively.
search
an
alternative
incorporating
sodium
lithium
intercalated
between
layers
also
included
comparison.
Applied Physics Letters,
Journal Year:
2024,
Volume and Issue:
124(7)
Published: Feb. 12, 2024
The
demand
for
high-performance
energy
storage
systems
has
stimulated
intensive
research
on
electrode
materials
lithium-ion
batteries
(LIBs).
Two-dimensional
(2D)
have
emerged
as
promising
candidates
anode
due
to
their
unique
structural
and
physicochemical
properties.
Based
first-principles
calculations,
we
propose
a
2D
material,
B5C8
monolayer,
an
excellent
material
LIBs.
monolayer
exhibits
inherent
metallicity
outstanding
dynamic,
mechanical,
thermal
stability.
Furthermore,
shows
not
only
remarkably
high
capacity
(2856
mA
h
g−1)
but
also
low
barrier
(0.25
eV)
small
volume
change
(2.1%).
More
importantly,
possesses
strong
wettability
toward
commonly
used
electrolytes
in
LIBs,
namely,
solvent
molecules
metal
salts,
indicating
prime
compatibility.
the
above
distinguished
findings,
hope
can
act
well-balanced
performance
ACS Applied Materials & Interfaces,
Journal Year:
2023,
Volume and Issue:
15(31), P. 37337 - 37343
Published: July 28, 2023
Two-dimensional
(2D)
materials
are
promising
candidates
for
next-generation
battery
technologies
owing
to
their
high
surface
area,
excellent
electrical
conductivity,
and
lower
diffusion
energy
barriers.
In
this
work,
we
use
first-principles
density
functional
theory
explore
the
potential
using
a
2D
honeycomb
lattice
of
aluminum,
referred
as
aluminene,
an
anode
material
metal-ion
batteries.
The
metallic
monolayer
shows
strong
adsorption
range
metal
atoms,
i.e.,
Li,
Na,
K,
Ca.
We
observe
barriers
low
0.03
eV,
which
correlate
with
size
adatom.
relatively
average
open-circuit
voltages
0.27
V
Li
0.42
Na
beneficial
overall
voltage
cell.
estimated
theoretical
specific
capacity
has
been
found
be
994
mA
h/g
870
Na.
Our
research
highlights
promise
aluminene
sheets
in
development
low-cost,
high-capacity,
lightweight
advanced
rechargeable
ion
Applied Surface Science,
Journal Year:
2024,
Volume and Issue:
654, P. 159474 - 159474
Published: Jan. 25, 2024
We
present
first-principles
insights
into
the
electrical
and
electrochemical
properties
of
Cu2N,
a
newly
synthesized
two-dimensional
material
that
features
planar,
checkerboard
lattice
structure
[Hu
et
al.,
Nano
Lett.
2023,
23
(12),
5610–5616].
evaluate
suitability
monolayer
Cu2N
as
an
anode
for
Li
Na-ion
batteries
by
examining
its
storage
capacity,
diffusion
barrier,
open-circuit
voltage
(OCV),
volume
expansion,
impact
defects
on
performance.
The
demonstrates
capacity
379.88
mAh.g−1
both
Na,
comparable
to
commercial
graphite
(372
mAh.g−1)
significantly
higher
Na
(less
than
35
mAh.g−1).
migration
barriers
are
found
be
0.1
eV
0.01
eV,
respectively,
substantially
lower
those
theoretically
reported
anodes
TiO2
(0.4–1.0
eV)
(∼0.4
eV),
which
imply
excellent
charge/discharge
capabilities.
Moreover,
growth
is
4.14
%
with
maximal
adsorption,
2.4
times
less
graphite.
analysis
vacancy
reveals
significant
enhancement
in
binding
energies
atoms,
accompanied
minimal
changes
barriers.
Since
has
already
been
successfully
synthesized,
these
findings
would
pave
way
large-scale
experimental
fabrication
battery
anode.
Applied Physics Letters,
Journal Year:
2024,
Volume and Issue:
125(11)
Published: Sept. 9, 2024
With
the
gradual
development
of
renewable
energy,
search
for
high-performance
energy
storage
materials
as
anodes
lithium-ion
batteries
(LIBs)
has
become
urgent.
Two-dimensional
(2D)
are
considered
candidates
anode
due
to
their
unique
structure
and
physicochemical
properties.
Based
on
first-principles
calculations,
we
propose
a
2D
material,
BC12
monolayer,
an
excellent
LIBs.
exhibits
outstanding
dynamic,
mechanical,
thermal
stability.
In
addition,
monolayers
show
not
only
remarkably
high
capacity
(2767.57
mA
h
g−1)
but
also
low
diffusion
barrier
(0.175
eV)
appropriate
open
circuit
voltage
(0.3
V).
A
small
volume
expansion
(0.38%)
is
observed
during
lithiation
process.
Furthermore,
undertake
comprehensive
analysis
impact
carbon
vacancy
in
BC12.
The
presence
makes
adsorption
Li
relatively
weak,
which
should
be
carefully
handled
experimental
synthesis
above-mentioned
investigation
offers
valuable
insights
guidance
future
application
metal-ion
batteries.
Research Square (Research Square),
Journal Year:
2024,
Volume and Issue:
unknown
Published: Feb. 15, 2024
Abstract
The
best
choice
today
for
a
realistic
method
of
increasing
the
energy
density
metal-ion
battery
is
to
find
novel,
effective
electrode
materials.
In
this
paper,
we
present
theoretical
investigation
properties
two-dimensional
B3C5
and
N3C5
bilayer
systems
as
potential
anode
materials
lithium-ion
batteries.
simulation
results
show
that
not
suitable
material
due
its
thermal
instability.
On
other
hand
stable,
has
good
electrical
conductivity,
intrinsically
metallic
before
after
lithium
intercalation.
low
diffusion
barrier
(0.27
eV)
Li
atoms
shows
charge
discharge
rate
bilayer.
Moreover,
high
specific
capacity
(579.57
mAh/g)
connected
with
moderate
volume
expansion
effect
during
charge/discharge
processes
indicates
promising
Li-ion
Scientific Reports,
Journal Year:
2024,
Volume and Issue:
14(1)
Published: May 16, 2024
Abstract
The
best
choice
today
for
a
realistic
method
of
increasing
the
energy
density
metal-ion
battery
is
to
find
novel,
effective
electrode
materials.
In
this
paper,
we
present
theoretical
investigation
properties
hitherto
unreported
two-dimensional
B
$$_3$$
3
C
$$_5$$
5
and
N
bilayer
systems
as
potential
anode
materials
lithium-ion
batteries.
simulation
results
show
that
not
suitable
material
due
its
thermal
instability.
On
other
hand
stable,
has
good
electrical
conductivity,
intrinsically
metallic
before
after
lithium
intercalation.
low
diffusion
barrier
(0.27
eV)
Li
atoms
shows
charge
discharge
rate
bilayer.
Moreover,
high
specific
capacity
(579.57
mAh/g)
connected
with
moderate
volume
expansion
effect
during
charge/discharge
processes
indicates
promising
Li-ion
