The Journal of Physical Chemistry C,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 19, 2024
Efficient
adsorption/separation
of
radioactive
Xe/Kr
is
very
important
and
challenging
for
the
rapid
development
nuclear
energy.
Recently,
a
novel
approach
electric
field-controlled
gas
capture/release
has
been
proposed,
which
provides
advantages
such
as
controllable
kinetics
reversibility
compared
to
membrane
separation,
cryogenic
distillation
traditional
solid
adsorption
method.
Herein,
we
first
time
used
C3N
efficient
separation
in
presence
an
field
studied
by
density
functional
theory
(DFT)
DFT
calculations
reveal
that
negative
can
better
modulate
surface
characteristics
nanosheet
than
positive
field,
resulting
transition
from
physisorption
chemisorption
on
C3N,
realize
switchable
turning
on/off
introduced
field.
The
interaction
between
Xe
substrate
more
sensitive
external
Kr
C3N.
Under
−0.012
au,
both
difference
energies
corresponding
rate
are
large
enough,
meaning
be
realized.
microscopic
mechanism
was
revealed
terms
energies,
interatomic
distances,
charge
transfers,
frontier
orbital
interactions
projected
states
(PDOSs),
providing
useful
information
study
Xe/Kr.
Batteries,
Год журнала:
2023,
Номер
9(6), С. 315 - 315
Опубликована: Июнь 6, 2023
The
stability,
mechanical
and
electronic
properties
of
a
BC2N
monolayer
its
potential
use
as
an
anode
material
for
Li-ion
batteries
were
explored
using
the
density
functional
theory
calculation.
proposed
shows
good
thermal
dynamical
stabilities,
indicated
by
ab
initio
molecular
dynamics
simulations
phonon
dispersion
calculations.
exhibits
highly
anisotropic
properties.
structure
calculation
based
on
hybrid
suggests
that
is
indirect
bandgap
(~1.8
eV)
semiconductor.
linear
dichroism
able
to
harvest
visible
ultraviolet
light.
To
investigate
application
batteries,
Li
adsorption
diffusion
studied.
high
theoretical
capacity
1098
mAh/g
batteries.
calculated
barrier
ion
0.45
eV,
suggesting
rapid
charge
discharge
rate.
unique
optical
also
make
it
attractive
in
advanced
nanomechanical
optoelectronic
devices.
