ACS Omega,
Journal Year:
2023,
Volume and Issue:
8(3), P. 3286 - 3297
Published: Jan. 10, 2023
layered
double
hydroxide
(LDH)
as
a
kind
of
2D
layer
material
has
swelling
phenomenon.
Because
significantly
affects
the
adsorption,
catalysis,
energy
storage,
and
other
application
properties
LDHs,
it
is
essential
to
study
interlayer
spacing,
structural
stability,
ion
diffusion
after
swelling.
In
this
paper,
periodic
computational
model
Ni3Al-LDH
constructed,
supramolecular
structure,
law,
anion
are
investigated
by
molecular
dynamics
theory
calculations.
The
results
show
that
water
molecules
present
regular
arrangement,
combining
with
anions
hydrogen
bonds.
As
number
increases,
bond
between
basal
gradually
weakens
disappears
when
exceeds
32.
molecule
reaching
an
extreme
value
16.
spacing
not
linear
molecules.
increases
slowly
more
than
24.
maximum
stable
at
around
19
Å.
binding
energy,
hydration
upper
limit
for
swelling:
When
16,
molecules'
structure
LDH
suitable
obtain
rate,
10.97
×
10-8
cm2·s-1.
Journal of Materials Chemistry A,
Journal Year:
2024,
Volume and Issue:
12(26), P. 15950 - 15965
Published: Jan. 1, 2024
The
material
demonstrates
a
specific
capacitance
of
844.8
C
g
−1
at
current
density
1
A
.
In
addition,
the
hydrogen
evolution
reaction
performance
is
92.7
mV
10
mA
cm
−2
,
with
Tafel
slope
147.86
dec
ChemSusChem,
Journal Year:
2023,
Volume and Issue:
16(10)
Published: Feb. 8, 2023
Rational
design
of
efficient
electrocatalysts
is
highly
imperative
but
still
a
challenge
for
overall
water
splitting.
Herein,
we
construct
self-supported
Co3
N
nanowire
arrays
with
different
Mo
doping
contents
by
hydrothermal
and
nitridation
processes
that
serve
as
robust
The
optimal
N-Mo0.2
/Ni
foam
(NF)
electrode
delivers
low
overpotential
97
mV
at
current
density
50
mA
cm-2
well
stable
hydrogen
evolution
reaction
(HER).
Density
functional
theory
(DFT)
calculations
prove
can
effectively
modulate
the
electronic
structure
surface
adsorption
energies
H2
O
intermediates
on
N,
leading
to
improved
kinetics
high
catalytic
activity.
Further
modification
FeOOH
species
/NF
improves
oxygen
(OER)
performance
benefiting
from
synergistic
effect
dual
Co-Fe
centers.
As
result,
@FeOOH/NF
catalysts
display
outstanding
OER
250
1
.
constructed
/NF||Co3
electrolyzer
exhibits
small
voltage
1.48
V
achieve
80
°C,
which
superior
most
reported
electrocatalysts.
This
work
provides
new
approach
developing
materials
electrocatalytic
