Advanced Functional Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 3, 2025
Abstract
The
role
of
the
hydrogen
bond
network
(HBN)
within
Helmholtz
plane
(HP)
in
regulating
evolution
kinetics
for
catalyst
development
remains
ambiguous
owing
to
lack
fundamental
understanding.
Herein,
leveraging
ab
initio
molecular
dynamics
simulations,
it
is
discovered
that
introducing
weak
metal
bonds
Ru/RuO
2
remarkably
reshapes
HBN.
Subsequently,
nanosheets
loaded
with
single
Ga
atoms
(Ga
SA
‐Ru/RuO
)
are
successfully
synthesized
using
a
one‐step
annealing
strategy.
In
situ
characterizations
and
theoretical
calculations
demonstrate
atomic
electric
field
generated
by
Ru─Ga
can
further
improve
proportion
4‐coordinated
hydrogen‐bonded
water
free
water,
thus
ensuring
sufficient
supply
reactants
under
high
current
density.
Especially,
‐based
anion
exchange
membrane
electrolyzers
(AEMWEs)
require
only
1.69
1.84
V
reach
an
industrial
density
1,000
mA
cm⁻
alkaline
seawater
conditions,
respectively,
operate
stably
200
h.
This
study
offers
atomic‐level
perspective
designing
highly
efficient
catalysts
production.
Advanced Functional Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 16, 2025
Abstract
High‐entropy
nanoparticles
(HENPs)
present
a
vast
opportunity
for
the
development
of
advanced
electrocatalysts.
The
optimization
their
chemical
compositions,
including
careful
selection
and
combination
elements,
is
critical
to
tailoring
HENPs
specific
catalytic
processes.
To
reduce
extensive
experimental
effort
involved
in
composition
optimization,
active
learning
techniques
can
be
utilized
predict
suggest
materials
with
enhanced
electrocatalytic
activity.
In
this
study,
sub‐2
nm
high‐entropy
catalysts
incorporating
eight
transition
metal
elements
are
developed
through
an
workflow
aimed
at
identifying
optimal
compositions.
Using
initial
data,
approach
successfully
guided
discovery
new
octonary
HENP
catalyst
state‐of‐the‐art
performance
hydrogen
evolution
reaction
(HER).
Catalyst
improved
within
prediction
uncertainty
machine
model.
For
oxygen
(OER),
however,
model
demonstrated
limited
predictive
accuracy,
leading
assessment
workflow's
boundaries.
These
findings
underscore
how
integration
curated
data
accelerate
electrocatalyst
discovery,
while
also
highlighting
areas
further
refinement.
Small,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 20, 2025
Abstract
To
reach
sustainable
and
robust
green
hydrogen
energy
production,
the
development
of
effective
long‐lasting
electrocatalysts
for
oxygen
evolution
reactions
(HER
OER)
during
overall
electrochemical
water
splitting
is
a
critical
requirement.
In
this
study,
novel
hierarchical
nanosheet‐based
hollow
heterostructure
Co
x
S
y
‐CoO
integrated
with
active
iridium
clusters
(Ir
Cs
‐Co
‐CoO)
prepared
by
straightforward
chemical
synthesis
approach.
The
offers
extensive
tunnels,
abundant
mesopores,
features
high‐density
site
at
interfaces,
thus
greatly
improving
catalytic
performance
through
promotion
synergistic
effects.
Ir
catalyst
demonstrates
low
overpotentials
97
mV
HER
243
OER
10
mA
cm
−2
,
showcasing
remarkable
stability
efficiency.
two‐electrode
cell
test
reliable
current
response
voltage
1.497
1.58
V
temperature
75
25
°C,
respectively.
Furthermore,
exhibits
enhanced
durability
when
compared
to
Pt/C
(−)
//RuO
2(+)
.
practical
application,
significant
0.5/1.0
A
1.8/1.97
has
been
achieved
in
an
anion
exchange
membrane
electrolyzer
stack,
while
maintaining
high
efficiency
(68%)
exceptional
(over
500
h),
underscoring
promising
potential
H
2
production.
Advanced Functional Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 3, 2025
Abstract
The
role
of
the
hydrogen
bond
network
(HBN)
within
Helmholtz
plane
(HP)
in
regulating
evolution
kinetics
for
catalyst
development
remains
ambiguous
owing
to
lack
fundamental
understanding.
Herein,
leveraging
ab
initio
molecular
dynamics
simulations,
it
is
discovered
that
introducing
weak
metal
bonds
Ru/RuO
2
remarkably
reshapes
HBN.
Subsequently,
nanosheets
loaded
with
single
Ga
atoms
(Ga
SA
‐Ru/RuO
)
are
successfully
synthesized
using
a
one‐step
annealing
strategy.
In
situ
characterizations
and
theoretical
calculations
demonstrate
atomic
electric
field
generated
by
Ru─Ga
can
further
improve
proportion
4‐coordinated
hydrogen‐bonded
water
free
water,
thus
ensuring
sufficient
supply
reactants
under
high
current
density.
Especially,
‐based
anion
exchange
membrane
electrolyzers
(AEMWEs)
require
only
1.69
1.84
V
reach
an
industrial
density
1,000
mA
cm⁻
alkaline
seawater
conditions,
respectively,
operate
stably
200
h.
This
study
offers
atomic‐level
perspective
designing
highly
efficient
catalysts
production.
