Applied Physics Letters,
Год журнала:
2025,
Номер
126(20)
Опубликована: Май 19, 2025
Although
hydrogen
is
an
effective
alternative
energy
source
to
fossil
fuels,
its
storage
a
challenge
for
extensive
applications.
The
performance
and
mechanism
of
the
BC2N
monolayers
with
without
modulation
strain
charge
were
investigated
using
first-principles
methods.
pure
monolayer
achieves
high
gravimetric
density
(HSGD)
10.95
wt.
%;
however,
average
adsorption
(Ead)
H2
molecules
only
0.138
eV,
which
immensely
hinders
practical
applications
motivates
us
introduce
clean
modulations
Ead
improvement
maintaining
HSGD.
Our
results
indicate
that
engineering
has
little
effect
on
enhancing
strength
H2.
However,
can
efficiently
modulate
interaction
between
BC2N.
When
−5e
charges
are
applied
into
monolayer,
increases
0.225–0.460
eV.
charged
electrostatic
nature.
desorption
temperature
287
383
K
at
1
atm.
condition
297
K∼30
atm
385
K∼1
reversible
charge-modulated
preferred.
Furthermore,
storage/release
on/from
be
easily
controlled
by
modulating
states
Combined
analysis
occupation
number,
our
findings
highlight
ideal
material
HSGD
fast-kinetics.
RSC Advances,
Год журнала:
2025,
Номер
15(15), С. 11409 - 11416
Опубликована: Янв. 1, 2025
The
hydrogen
storage
potential
of
pure
MgC2
was
systematically
investigated
using
density
functional
theory
(DFT)
calculations.
phonon
dispersion
and
ab
initio
molecular
dynamics
(AIMD)
simulations
confirmed
the
dynamic
structural
stability
MgC2,
reinforcing
its
suitability
as
a
promising
material.
electronic
structure
analysis
revealed
that
exhibits
semiconducting
behavior
with
band
gap
0.25
eV,
transforms
into
metallic
state
upon
adsorption.
Hydrogen
molecules
were
adsorbed
onto
surface
via
physisorption,
an
average
adsorption
energy
0.286
indicating
moderate
binding
strength
suitable
for
reversible
storage.
Hirshfeld
charge
demonstrated
transfers
0.041
e,
0.139
0.259
e
to
1,
4,
8
molecules,
respectively,
highlighting
redistribution
calculated
capacity
2.05%
suggests
feasible
mechanism.
Additionally,
AIMD
at
400
K
does
not
induce
significant
distortions
in
framework,
further
validating
thermal
mechanical
stability.
These
findings
underscore
efficient
material
sustainable
applications,
offering
pathway
development
next-generation
clean
technologies.
Applied Physics Letters,
Год журнала:
2025,
Номер
126(20)
Опубликована: Май 19, 2025
Although
hydrogen
is
an
effective
alternative
energy
source
to
fossil
fuels,
its
storage
a
challenge
for
extensive
applications.
The
performance
and
mechanism
of
the
BC2N
monolayers
with
without
modulation
strain
charge
were
investigated
using
first-principles
methods.
pure
monolayer
achieves
high
gravimetric
density
(HSGD)
10.95
wt.
%;
however,
average
adsorption
(Ead)
H2
molecules
only
0.138
eV,
which
immensely
hinders
practical
applications
motivates
us
introduce
clean
modulations
Ead
improvement
maintaining
HSGD.
Our
results
indicate
that
engineering
has
little
effect
on
enhancing
strength
H2.
However,
can
efficiently
modulate
interaction
between
BC2N.
When
−5e
charges
are
applied
into
monolayer,
increases
0.225–0.460
eV.
charged
electrostatic
nature.
desorption
temperature
287
383
K
at
1
atm.
condition
297
K∼30
atm
385
K∼1
reversible
charge-modulated
preferred.
Furthermore,
storage/release
on/from
be
easily
controlled
by
modulating
states
Combined
analysis
occupation
number,
our
findings
highlight
ideal
material
HSGD
fast-kinetics.
