Applied Catalysis B Environment and Energy,
Journal Year:
2023,
Volume and Issue:
343, P. 123454 - 123454
Published: Nov. 9, 2023
Conventional
methods
for
developing
heterogeneous
catalysts
are
inefficient
in
time
and
cost,
often
relying
on
trial-and-error.
The
integration
of
machine-learning
(ML)
catalysis
research
using
data
can
reduce
computational
costs
provide
valuable
insights.
However,
the
lack
interpretability
black-box
models
hinders
their
acceptance
among
researchers.
We
propose
an
interpretable
ML
framework
that
enables
a
comprehensive
understanding
complex
relationships
between
variables.
Our
incorporates
tools
such
as
Shapley
additive
explanations
partial
dependence
values
effective
preprocessing
result
analysis.
This
increases
prediction
accuracy
model
with
improved
R2
value
0.96,
while
simultaneously
expanding
catalyst
component
variety.
Furthermore,
case
dry
reforming
methane,
we
tested
validity
recommendation
through
dedicated
experimental
tests.
outstanding
performance
has
potential
to
expedite
rational
design
catalysts.
Angewandte Chemie International Edition,
Journal Year:
2023,
Volume and Issue:
62(40)
Published: June 7, 2023
The
pursuit
of
high
metal
utilization
in
heterogeneous
catalysis
has
triggered
the
burgeoning
interest
various
atomically
dispersed
catalysts.
Our
aim
this
review
is
to
assess
key
recent
findings
synthesis,
characterization,
structure-property
relationship
and
computational
studies
dual-atom
catalysts
(DACs),
which
cover
full
spectrum
applications
thermocatalysis,
electrocatalysis
photocatalysis.
In
particular,
combination
qualitative
quantitative
characterization
with
cooperation
DFT
insights,
synergies
superiorities
DACs
compare
counterparts,
high-throughput
catalyst
exploration
screening
machine-learning
algorithms
are
highlighted.
Undoubtably,
it
would
be
wise
expect
more
fascinating
developments
field
as
tunable
Energy & Environmental Science,
Journal Year:
2023,
Volume and Issue:
16(11), P. 5003 - 5018
Published: Jan. 1, 2023
We
presented
a
data-driven
framework
for
discovery
of
high-performance
2D
catalysts.
24
stable
and
active
ORR
catalysts
2
OER
were
identified,
the
strategy
evaluating
electrochemical
stability
materials
was
proposed.
Chemical Society Reviews,
Journal Year:
2024,
Volume and Issue:
53(9), P. 4349 - 4373
Published: Jan. 1, 2024
Contact-electro-catalysis
(CEC)
is
an
emerging
field
that
utilizes
electron
transfer
occurring
at
the
liquid–solid
and
even
liquid–liquid
interfaces
because
of
contact-electrification
effect
to
stimulate
redox
reactions.
Chemical Reviews,
Journal Year:
2024,
Volume and Issue:
124(16), P. 9633 - 9732
Published: Aug. 13, 2024
Self-driving
laboratories
(SDLs)
promise
an
accelerated
application
of
the
scientific
method.
Through
automation
experimental
workflows,
along
with
autonomous
planning,
SDLs
hold
potential
to
greatly
accelerate
research
in
chemistry
and
materials
discovery.
This
review
provides
in-depth
analysis
state-of-the-art
SDL
technology,
its
applications
across
various
disciplines,
implications
for
industry.
additionally
overview
enabling
technologies
SDLs,
including
their
hardware,
software,
integration
laboratory
infrastructure.
Most
importantly,
this
explores
diverse
range
domains
where
have
made
significant
contributions,
from
drug
discovery
science
genomics
chemistry.
We
provide
a
comprehensive
existing
real-world
examples
different
levels
automation,
challenges
limitations
associated
each
domain.
Chemical Reviews,
Journal Year:
2024,
Volume and Issue:
124(21), P. 11767 - 11847
Published: July 5, 2024
Anthropogenic
activities
related
to
population
growth,
economic
development,
technological
advances,
and
changes
in
lifestyle
climate
patterns
result
a
continuous
increase
energy
consumption.
At
the
same
time,
rare
metal
elements
frequently
deployed
as
catalysts
processes
are
not
only
costly
view
of
their
low
natural
abundance,
but
availability
is
often
further
limited
due
geopolitical
reasons.
Thus,
electrochemical
storage
conversion
with
earth-abundant
metals,
mainly
form
single-atom
(SACs),
highly
relevant
timely
technologies.
In
this
review
application
SACs
electrocatalytic
chemicals
fuels
or
products
high
content
discussed.
The
oxygen
reduction
reaction
also
appraised,
which
primarily
harnessed
fuel
cell
technologies
metal-air
batteries.
coordination,
active
sites,
mechanistic
aspects
transition
analyzed
for
two-electron
four-electron
pathways.
Further,
water
splitting
toward
green
hydrogen
discussed
terms
evolution
reaction.
Similarly,
production
ammonia
clean
via
nitrogen
portrayed,
highlighting
potential
single
species.
Nature Communications,
Journal Year:
2024,
Volume and Issue:
15(1)
Published: Jan. 10, 2024
Abstract
Carbon
supported
PtCo
intermetallic
alloys
are
known
to
be
one
of
the
most
promising
candidates
as
low-platinum
oxygen
reduction
reaction
electrocatalysts
for
proton-exchange-membrane
fuel
cells.
Nevertheless,
intrinsic
trade-off
between
particle
size
and
ordering
degree
makes
it
challenging
simultaneously
achieve
a
high
specific
activity
large
active
surface
area.
Here,
by
machine-learning-accelerated
screenings
from
immense
configuration
space,
we
able
statistically
quantify
impact
chemical
on
thermodynamic
stability.
We
find
that
introducing
Cu/Ni
into
can
provide
additional
stabilization
energy
inducing
Co-Cu/Ni
disorder,
thus
facilitating
process
achieveing
an
improved
tradeoff
Guided
theoretical
prediction,
small
sized
highly
ordered
ternary
Pt
2
CoCu
CoNi
catalysts
experimentally
prepared,
showing
electrochemically
area
~90
m
g
‒1
~3.5
mA
cm
‒2
.
Energy & Environmental Science,
Journal Year:
2024,
Volume and Issue:
17(12), P. 3960 - 4009
Published: Jan. 1, 2024
The
general
principles
in
terms
of
reactivity
and
stability
to
design
efficient
electrocatalysts
for
the
alkaline
hydrogen
oxidation
reaction
are
reviewed.
performance
catalysts
anion-exchange
membrane
fuel
cells
is
further
discussed.
