Angewandte Chemie,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 11, 2024
Abstract
Polyethylene
(PE)
is
the
most
abundant
plastic
waste,
and
its
conversion
to
hydrogen
(H
2
)
offers
a
promising
route
for
clean
energy
generation.
However,
PE
decomposition
typically
requires
high
temperatures
due
strong
chemical
bonds,
leading
significant
carbon
emissions
low
H
selectivity
(theoretically
less
than
75
vol
%
after
accounting
further
steam‐reforming
reactions).
Here,
we
report
mechanocatalytic
strategy
that
upcycles
into
high‐purity
(99.4
%)
with
an
exceptional
recovery
ratio
of
98.5
(versus
15.7
via
thermocatalysis),
using
manganese
as
catalyst
at
temperature
45
°C.
This
method
achieves
reaction
rate
3
orders
magnitude
higher
thermocatalysis.
The
marked
improvement
in
mainly
metal
carbides
formation
induced
by
process,
which
does
not
catalyze
hydrocarbons
formation.
work
expected
advance
studies
polyolefins
net‐zero
emissions.
Journal of Materials Informatics,
Journal Year:
2025,
Volume and Issue:
5(1)
Published: Feb. 12, 2025
Single-atom
catalysts
(SACs)
have
emerged
as
a
research
frontier
in
catalytic
materials,
distinguished
by
their
unique
atom-level
dispersion,
which
significantly
enhances
activity,
selectivity,
and
stability.
SACs
demonstrate
substantial
promise
electrocatalysis
applications,
such
fuel
cells,
CO2
reduction,
hydrogen
production,
due
to
ability
maximize
utilization
of
active
sites.
However,
the
development
efficient
stable
involves
intricate
design
screening
processes.
In
this
work,
artificial
intelligence
(AI),
particularly
machine
learning
(ML)
neural
networks
(NNs),
offers
powerful
tools
for
accelerating
discovery
optimization
SACs.
This
review
systematically
discusses
application
AI
technologies
through
four
key
stages:
(1)
Density
functional
theory
(DFT)
ab
initio
molecular
dynamics
(AIMD)
simulations:
DFT
AIMD
are
used
investigate
mechanisms,
with
high-throughput
applications
expanding
accessible
datasets;
(2)
Regression
models:
ML
regression
models
identify
features
that
influence
performance,
streamlining
selection
promising
materials;
(3)
NNs:
NNs
expedite
known
structural
models,
facilitating
rapid
assessment
potential;
(4)
Generative
adversarial
(GANs):
GANs
enable
prediction
novel
high-performance
tailored
specific
requirements.
work
provides
comprehensive
overview
current
status
insights
recommendations
future
advancements
field.
ACS ES&T Engineering,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 2, 2025
Methane,
a
potent
greenhouse
gas
(GHG),
has
exhibited
persistent
escalation
in
emissions
from
the
energy
sector.
The
imperative
to
mitigate
these
become
paramount,
and
one
promising
avenue
is
catalytic
conversion
of
methane
into
diverse
chemicals.
This
review
focuses
on
exploration
valuable
compounds,
including
syngas,
olefins,
methanol.
As
advancements
catalysis
technology
studies
have
unfolded,
numerous
additional
insights
novel
significant
compounds
surfaced.
provides
an
in-depth
analysis,
focusing
predominantly
latest
cutting-edge
innovations
methodologies
encompassing
acetonitrile
hydrogen
cyanide
conversion,
selective
formaldehyde,
pyrolysis
solid
carbon
hydrogen,
application
plasma-aided
technology.
Additionally,
it
endeavors
elucidate
critical
parameters
advantages
addresses
intricate
array
limitations
future
prospects
such
as
theoretical
calculations
artificial
intelligence
(AI)-aided
catalyst
design.
Journal of the American Chemical Society,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 4, 2025
Single-atom
alloys
(SAAs),
with
twin
advantages
of
and
single-atom
catalysts,
have
emerged
as
an
innovative
class
electrocatalysts.
This
uniqueness
is
expected
to
achieve
unattainable
catalytic
performance
but
simultaneously
gives
rise
the
absence
guidelines
for
designing
desired
SAAs.
Herein,
we
proposed
a
fundamental
principle,
saturation
(SSA),
quantify
binding
strength
different
intermediates
on
SAAs,
enabling
rapid
qualitative
evaluation
activity
across
various
reactions.
SSA
rationalized
by
combining
variation
electronic
structure
(d
electron
occupancy
saturation)
geometrical
(coordination
single
guest
atom
well
effect
host
type
intermediate
adsorption
configuration.
Based
insights
given
SSA,
Pd1Cu(111),
Ru1Cu(111),
Ir1Ag(111),
Pt1Ag(111),
Pt1Cu(111)
are
predicted
possess
excellent
CO2
reduction,
N2
O2
evolution,
H2
evolution
reactions,
respectively,
most
which
supported
reported
experiments.
Moreover,
also
applicable
nitrogen-doped
graphene-supported
catalysts
(SACs)
ultrahigh
accuracy.
In
general,
concise,
interpretable,
universal
descriptor
that
deciphers
structure-activity
relation
SAAs
where
revealed
offer
simple
principle
design
single-atom-site
catalysts.
Advanced Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 19, 2025
Abstract
Recent
advancements
in
alloy
catalysis
have
yield
novel
materials
with
tailored
functionalities.
Among
these,
Cu‐based
single‐atom
(SAA)
catalysts
attracted
significant
attention
catalytic
applications
for
their
unique
electronic
structure
and
geometric
ensemble
effects.
However,
selecting
alloying
atoms
robust
dispersion
stability
on
the
Cu
substrate
is
challenging,
has
mostly
been
practiced
empirically.
The
fundamental
bottleneck
that
microscopic
mechanism
governs
unclear,
a
comprehensive
approach
designing
SAA
systems
simultaneous
high
activity
still
missing.
Here,
combining
theory
experiment,
simple
yet
intuitive
d
‐
p
orbital
matching
discovered
rapid
assessment
of
atomic
SAAs,
exhibiting
its
universality
extensibility
screening
effective
SAAs
across
binary,
ternary
multivariant
systems.
selectivity
newly
designed
demonstrated
prototype
reaction‐acidic
CO
2
electroreduction,
where
all
achieve
single‐carbon
product
exceeding
70%,
Sb
1
reaching
peak
faradaic
efficiency
99.73
±
2.5%
at
200
mA
cm
−2
.
This
work
establishes
design
principles
excellent
selectivity,
will
boost
development
ultrahigh‐performance
advanced
such
as
electrocatalysis.
