The Future of Catalysis: Applying Graph Neural Networks for Intelligent Catalyst Design
Wiley Interdisciplinary Reviews Computational Molecular Science,
Год журнала:
2025,
Номер
15(2)
Опубликована: Март 1, 2025
ABSTRACT
With
the
increasing
global
demand
for
energy
transition
and
environmental
sustainability,
catalysts
play
a
vital
role
in
mitigating
climate
change,
as
they
facilitate
over
90%
of
chemical
material
conversions.
It
is
important
to
investigate
complex
structures
properties
enhanced
performance,
which
artificial
intelligence
(AI)
methods,
especially
graph
neural
networks
(GNNs)
could
be
useful.
In
this
article,
we
explore
cutting‐edge
applications
future
potential
GNNs
intelligent
catalyst
design.
The
fundamental
theories
their
practical
catalytic
simulation
inverse
design
are
first
reviewed.
We
analyze
critical
roles
accelerating
screening,
performance
prediction,
reaction
pathway
analysis,
mechanism
modeling.
By
leveraging
convolution
techniques
accurately
represent
molecular
structures,
integrating
symmetry
constraints
ensure
physical
consistency,
applying
generative
models
efficiently
space,
these
approaches
work
synergistically
enhance
efficiency
accuracy
Furthermore,
highlight
high‐quality
databases
crucial
catalysis
research
innovative
application
thermocatalysis,
electrocatalysis,
photocatalysis,
biocatalysis.
end,
key
directions
advancing
catalysis:
dynamic
frameworks
real‐time
conditions,
hierarchical
linking
atomic
details
features,
multi‐task
interpretability
mechanisms
reveal
pathways.
believe
advancements
will
significantly
broaden
science,
paving
way
more
efficient,
accurate,
sustainable
methodologies.
Язык: Английский
Interface Engineering, Charge Carrier Dynamics, and Solar-Driven Applications of Halide Perovskite/2D Material Heterostructured Photocatalysts
ACS Applied Materials & Interfaces,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 10, 2025
Halide
perovskites
(HPs),
renowned
for
their
intriguing
optoelectronic
properties,
such
as
robust
light
absorption
coefficient,
long
charge
transfer
distance,
and
tunable
band
structure,
have
emerged
a
focal
point
in
the
field
of
photocatalysis.
However,
photocatalytic
performance
HPs
is
still
inhibited
by
rapid
recombination,
insufficient
potential
energy,
limited
number
surface
active
sites.
To
overcome
these
limitations,
integration
two-dimensional
(2D)
materials,
characterized
shortened
pathways
expansive
areas,
into
HP/2D
heterostructures
presents
promising
avenue
to
achieve
exceptional
interfacial
including
extensive
absorption,
efficient
separation
transfer,
energetic
redox
capacity,
adjustable
characteristics.
Herein,
comprehensive
review
delving
fundamentals,
engineering,
carrier
dynamics
material
presented.
Numerous
photocatalysts
fabricated
through
diverse
strategies
architectures
are
systematically
described
categorized.
More
importantly,
enhanced
properties
thoroughly
investigated
discussed.
Finally,
an
analysis
challenges
faced
development
photocatalysts,
alongside
insightful
recommendations
barriers,
provided.
Язык: Английский