ACS Applied Energy Materials,
Год журнала:
2024,
Номер
7(8), С. 3263 - 3273
Опубликована: Март 30, 2024
Hydrogen
(H2)
energy
has
been
recognized
as
a
prominent
choice
for
sustainable
green
applications.
The
primary
obstacle
lies
in
its
storage,
emphasizing
the
need
an
efficient
storage
medium.
Taking
this
into
consideration
and
utilizing
first-principles
density
functional
theory,
we
conducted
extensive
study
to
explore
H2
adsorption
potential
of
biphenylene
(BPN)
monolayer
decorated
with
superalkali
NLi4
clusters.
cluster
exhibits
binding
−3.21
eV/NLi4,
when
positioned
on
both
sides
BPN.
binds
BPN
via
electronic
charge
transfer
mechanism,
leading
creation
positive
Li
atoms,
which
facilitates
polarized
through
electrostatic
van
der
Waals
interactions.
Under
maximum
hydrogenation,
2NLi4@BPN
complex
can
adsorb
24
molecules
gravimetric
11.5
wt
%,
surpassing
latest
criterion
Department
Energy,
5.5
%.
Ab
initio
molecular
dynamics
simulations
at
300
K
unveil
reversibility
thermal
stability
complex.
Thermodynamic
analysis
desorption
temperature
studies
reveal
feasibility
reversible
under
ambient
conditions.
energetics
high
NLi4-decorated
make
it
prospective
material
hydrogen
storage.