Confinement-Induced Stability Evolution of Na Clusters in Closed Pores of Hard Carbon: A DFT and AIMD Study
The Journal of Physical Chemistry A,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 26, 2025
Hard
carbon
(HC)
is
considered
as
the
most
promising
anode
material
for
sodium-ion
batteries
due
to
its
disordered
structure,
high
sodium
storage
capacity,
and
low
cost.
However,
within
domain
of
low-voltage
plateaus,
thermodynamic
stability
kinetic
evolution
Na
clusters
confined
microporous
structures
have
remained
inadequately
characterized.
In
this
work,
nucleation
mechanisms
well
are
thoroughly
investigated
by
density
functional
theory
(DFT)
ab
initio
molecular
dynamics
(AIMD)
methods
based
on
a
well-built
HC
structure
model.
A
new
method
construct
model
applied
applying
strain
achieve
contraction
skeleton
through
DFT
calculations
obtain
curved
On
basis
model,
we
calculated
confinement
effect
closed
pore
cluster
calculations.
We
find
that
bent
layer
leads
an
elevated
electrostatic
potential,
which
makes
it
easy
attract
clusters,
change
in
configuration
thus
affecting
electron
distribution
leading
different
cohesive
energies
reversibility
clusters.
During
dynamics,
Na+
tends
form
larger
pores
while
fill
walls
smaller
pores.
This
work
provides
theoretical
guidance
improving
plateau
capacity
initial
Coulombic
efficiency
batteries.
Language: Английский
Recent Advances, Key Strategies, and Challenges in Fast‐Charging Hard Carbon Anodes for Sodium‐Ion Batteries
Advanced Functional Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 14, 2025
Abstract
Sodium‐ion
batteries
(SIBs)
have
gradually
entered
the
application
market
after
years
of
development.
To
enhance
user
experience
and
reduce
waiting
time,
development
fast‐charging
SIBs
has
become
an
inevitable
trend.
However,
hard
carbon
(HC)
anode
materials
currently
in
use
face
significant
challenges,
such
as
capacity
degradation
sodium
metal
plating
during
fast‐charging.
This
paper
explores
entire
process
Na
+
migration
from
electrolyte
to
bulk
phase
HC
examines
factors
influencing
at
each
stage.
It
then
summarizes
key
strategies
for
achieving
SIBs,
with
a
focus
on
optimization,
surface
coating,
structural
optimization.
Finally,
highlights
main
challenges
future
prospects
developing
anodes,
offering
valuable
insights
advancing
technologies.
Language: Английский