Chemical Society Reviews,
Journal Year:
2024,
Volume and Issue:
53(14), P. 7392 - 7425
Published: Jan. 1, 2024
Descriptors
play
a
crucial
role
in
electrocatalysis
as
they
can
provide
valuable
insights
into
the
electrochemical
performance
of
energy
conversion
and
storage
processes.
They
allow
for
understanding
different
catalytic
activities
enable
prediction
better
catalysts
without
relying
on
time-consuming
trial-and-error
approaches.
Hence,
this
comprehensive
review
focuses
highlighting
significant
advancements
commonly
used
descriptors
critical
electrocatalytic
reactions.
First,
fundamental
reaction
processes
key
intermediates
involved
several
reactions
are
summarized.
Subsequently,
three
types
classified
introduced
based
catalysts.
These
include
d-band
center
descriptors,
readily
accessible
intrinsic
property
spin-related
all
which
contribute
to
profound
behavior.
Furthermore,
multi-type
that
collectively
determine
also
Finally,
we
discuss
future
envisioning
their
potential
integrate
multiple
factors,
broaden
application
scopes,
synergize
with
artificial
intelligence
more
efficient
catalyst
design
discovery.
Nature Communications,
Journal Year:
2025,
Volume and Issue:
16(1)
Published: Jan. 7, 2025
Owing
to
their
synergistic
interactions,
dual-atom
catalysts
(DACs)
with
well-defined
active
sites
are
attracting
increasing
attention.
However,
more
experimental
research
and
theoretical
investigations
needed
further
construct
explicit
understand
the
synergy
that
facilitates
multistep
catalytic
reactions.
Herein,
we
precisely
design
a
series
of
asymmetric
selenium-based
comprise
heteronuclear
SeN2–MN2
(M
=
Fe,
Mn,
Co,
Ni,
Cu,
Mo,
etc.)
for
efficient
oxygen
reduction
reaction
(ORR).
Spectroscopic
characterisation
calculations
revealed
selenium
atoms
can
efficiently
polarise
charge
distribution
other
metal
through
short-range
regulation.
In
addition,
compared
Se
or
Fe
single-atom
sites,
SeFe
facilitate
in
conversion
energy
barrier
from
*O
*OH
via
coadsorption
intermediates.
Among
these
designed
catalysts,
selenium-iron
achieves
superior
alkaline
ORR
performance,
half-wave
potential
0.926
V
vs.
reversible
hydrogen
electrode.
SeN2–FeN2-based
Zn–air
battery
has
high
specific
capacity
(764.8
mAh
g−1)
maximum
power
density
(287.2
mW
cm−2).
This
work
may
provide
good
perspective
designing
DACs
improve
efficiency.
Dual-atom
precise
gaining
attention,
but
studies
optimise
construction
synergy.
Here
authors
report
dual-
atom
reaction.
Chemical Society Reviews,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
This
review
investigates
atomic
site
catalysts
(ASCs)
for
electrochemical
hydrogen
evolution
reaction
(HER),
discussing
their
properties,
types,
performance,
significance,
activity,
selectivity,
stability,
challenges,
and
future
research
directions.
Applied Physics Reviews,
Journal Year:
2025,
Volume and Issue:
12(1)
Published: Feb. 6, 2025
Electrochemical
reactions
are
pivotal
for
energy
conversion
and
storage
to
achieve
a
carbon-neutral
sustainable
society,
optimal
electrocatalysts
essential
their
industrial
applications.
Theoretical
modeling
methodologies,
such
as
density
functional
theory
(DFT)
molecular
dynamics
(MD),
efficiently
assess
electrochemical
reaction
mechanisms
electrocatalyst
performance
at
atomic
levels.
However,
its
intrinsic
algorithm
limitations
high
computational
costs
large-scale
systems
generate
gaps
between
experimental
observations
calculation
simulation,
restricting
the
accuracy
efficiency
of
design.
Combining
machine
learning
(ML)
is
promising
strategy
accelerate
development
electrocatalysts.
The
ML-DFT
frameworks
establish
accurate
property–structure–performance
relations
predict
verify
novel
electrocatalysts'
properties
performance,
providing
deep
understanding
mechanisms.
ML-based
methods
also
solution
MD
DFT.
Moreover,
integrating
ML
experiment
characterization
techniques
represents
cutting-edge
approach
insights
into
structural,
electronic,
chemical
changes
under
working
conditions.
This
review
will
summarize
DFT
current
application
status
design
in
various
conversions.
underlying
physical
fundaments,
advancements,
challenges
be
summarized.
Finally,
future
research
directions
prospects
proposed
guide
revolution.
Molecules,
Journal Year:
2025,
Volume and Issue:
30(4), P. 759 - 759
Published: Feb. 7, 2025
Hydrogen
as
an
environmentally
friendly
energy
carrier,
has
many
significant
advantages,
such
cleanliness,
recyclability,
and
high
calorific
value
of
combustion,
which
makes
it
one
the
major
potential
sources
supply
in
future.
evolution
reaction
(HER)
is
important
strategy
to
cope
with
global
shortage
environmental
degradation,
given
large
cost
involved
HER,
crucial
screen
develop
stable
efficient
catalysts.
Compared
traditional
catalyst
development
model,
rapid
data
science
technology,
especially
machine
learning
shown
great
field
recent
years.
Among
them,
research
method
combining
high-throughput
computing
received
extensive
attention
materials
science.
Therefore,
this
paper
provides
a
review
on
guide
HER
electrocatalysts,
covering
application
constructing
prediction
models
extracting
key
features
catalytic
activity.
The
future
challenges
directions
are
also
prospected,
aiming
provide
useful
references
lessons
for
related
research.
Chemical Society Reviews,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
This
review
examines
the
strategies
of
symmetry
breaking
(charge/coordination/geometric)
in
single-atom
catalysts
to
regulate
active
site
electronic
structures,
greatly
enhancing
catalytic
performance.
Advanced Materials,
Journal Year:
2024,
Volume and Issue:
36(25)
Published: March 18, 2024
Abstract
Petroleum,
as
the
“lifeblood”
of
industrial
development,
is
important
energy
source
and
raw
material.
The
selective
transformation
petroleum
into
high‐end
chemicals
great
significance,
but
still
exists
enormous
challenges.
Single‐atom
catalysts
(SACs)
with
100%
atom
utilization
homogeneous
active
sites,
promise
a
broad
application
in
petrochemical
processes.
Herein,
research
systematically
summarizes
recent
progress
SACs
catalytic
reaction,
proposes
role
structural
design
enhancing
performance,
elucidates
reaction
mechanisms
conversion
processes,
reveals
high
activity
origins
at
atomic
scale.
Finally,
key
challenges
are
summarized
an
outlook
on
design,
identification
appropriate
artificial
intelligence
technology
provided
for
achieving
scale‐up
process.
Energy Reviews,
Journal Year:
2024,
Volume and Issue:
3(3), P. 100075 - 100075
Published: Feb. 23, 2024
Both
carbon-based
single
atom
catalysts
(SACs)
and
dual
(DACs)
have
garnered
significant
attention
in
the
field
of
electrochemical
reactions
because
impressive
attributes,
including
exceptional
catalytic
activity,
selectivity,
cost-effectiveness.
The
ability
to
modulate
electronic
structure
geometric
construction
active
sites
within
SACs/DACs
is
paramount
for
unleashing
their
complete
potential,
which
turn
can
ultimately
dictate
behavior
with
unprecedented
precision.
In
this
review,
recent
major
developments
regulation
strategies
modulating
are
summarized.
For
SACs,
recently
reported
modulation
methods
categorized
into
four
strategies,
adjusting
density
atoms,
defect
engineering,
confinement
effect
strain
engineering.
And
DACs,
five
contain
bonded
dual-atom
adjustment,
non-bonded
bridged
metal
nonmetal
bilayer
adjustment
homogeneous
adjustment.
developed
synthetic
comprehensively
summarized,
especially
configuration
discussed
detail,
different
applications
reactions,
unique
mechanism
highlighted.
Finally,
challenges
prospects
tailoring
structures
arrangements
further
discussed.
