Chemistry - A European Journal,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 26, 2025
Abstract
In
recent
years,
the
development
of
efficient
catalysts
for
photo−/electro−catalytic
CO
2
reduction
reaction
(CO
RR)
has
become
a
major
research
focus
due
to
growing
environmental
concerns
and
energy
demands.
Dual−atom
(DACs),
composed
two
metal
atoms
with
suitable
metal−metal
distance
integrated
into
supports,
have
shown
great
promise
in
enhancing
catalytic
performance
via
dual−metal
synergistic
catalysis
(DMSC)
effect.
This
review
highlights
advancements
Metal−organic
framework
(MOF)−based
DACs,
which
combine
high
atomic
efficiency
DACs
tunable
defined
structures
loadings.
this
review,
we
summarized
developments
on
synthesis
strategies
MOF−based
their
applications
RR,
focusing
role
DMSC
effect
improving
activity,
stability,
selectivity.
Additionally,
also
discuss
influence
local
electronic
structure,
coordination
environment,
atom
interactions
performance.
aims
provide
comprehensive
understanding
MOF
−
based
offers
insights
future
potential
sustainable
conversion.
Journal of the American Chemical Society,
Год журнала:
2024,
Номер
146(42), С. 29169 - 29176
Опубликована: Окт. 10, 2024
Single-atom
catalysts
(SACs)
have
exhibited
exceptional
atomic
efficiency
and
catalytic
performance
in
various
reactions
but
suffer
poor
stability.
Understanding
the
structure-stability
relation
is
prerequisite
for
stability
optimization
has
been
rarely
explored
due
to
complexity
of
degradation
process
reaction
environments.
Herein,
we
successfully
established
N-doped
carbon-supports
SACs
(MN
Journal of the American Chemical Society,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 2, 2025
Single-atom
Fe-N-C
catalysts
have
attracted
significant
attention
in
the
NOx
reduction
reaction
(NOxRR).
However,
origin
of
their
selectivity
NOxRR
remains
unclear,
impeding
further
advancements
application.
Herein,
we
investigate
potential-driven
competitive
mechanism
for
NH3
and
NH2OH
production
over
single-atom
pyridinic-FeN4
pyrrolic-FeN4
sites
using
constant-potential
density
functional
theory
calculations.
The
is
linked
to
switching
Fe
3d
orbitals
as
they
interact
with
intermediates.
between
determined
by
applied
potentials.
predominantly
generates
at
higher
potentials
(-0.6
-1.2
V,
vs
SHE),
while
favored
lower
(0.6
-0.6
V).
shows
a
similar
potential-dependent
product
distribution,
crossover
potential
-1.0
V.
selectivity-determining
intermediates
(SDIs)
are
*NH2OH
*NH2
+
*OH.
governed
interacting
SDIs,
from
dumbbell-shaped
3dz2
four-leaf
clover-like
3dxz,
3dyz,
3dx2-y2,
which
plays
crucial
role
controlling
distribution
based
on
These
findings
offer
new
insights
into
NOxRR.
Advanced Energy Materials,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 10, 2025
Abstract
All
solid‐state
lithium‐sulfur
batteries
(ASSLSBs)
demonstrate
tremendous
potential
in
the
next‐generation
energy
storage
system.
Nevertheless,
incomplete
conversion
of
Li
2
S
to
within
sulfur
electrode
imposes
a
substantial
impediment
on
capacity
release.
Herein,
nickel
single‐atom
catalyst
(NiNC)
materials
are
employed
ameliorate
sluggish
reaction
kinetics
polysulfides.
Moreover,
unknown
origin
catalytic
activity
NiNC
ASSLSBs
is
revealed
by
using
ligand‐field
theory.
The
results
show
that
orbital
Ni
exhibits
significant
vertical
hybridization
phenomenon
from
inert
dsp
state
active
d
sp
3
state,
which
exerts
effect
reduction
S.
As
result,
assembled
attain
release
1506.9
mAh
g
−1
at
0.05
C
and
more
than
70%
retention
ratio
after
600
cycles
high
rate
C.
in‐depth
study
‐orbitals
catalysts
this
work
offers
deep
insights
into
relationship
between
substrate
substance
novel
perspective
for
realization
ASSLSB
with
density.
Environmental Science & Technology,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 22, 2025
Developing
efficient
heterogeneous
Fenton-like
catalysts
is
the
key
point
to
accelerating
removal
of
organic
micropollutants
in
advanced
oxidation
process.
However,
a
general
principle
guiding
reasonable
design
highly
has
not
been
constructed
up
now.
In
this
work,
total
16
single-atom
and
272
dual-atom
transition
metal/nitrogen/carbon
(TM/N/C)
for
H2O2
dissociation
were
explored
systematically
based
on
high-throughput
density
functional
theory
machine
learning.
It
was
found
that
TM/N/C
exhibited
distinct
volcano-type
relationship
between
catalytic
activity
•OH
adsorption
energy.
The
favorable
energies
range
-3.11
∼
-2.20
eV.
Three
different
descriptors,
namely,
energetic,
electronic,
structural
found,
which
can
correlate
intrinsic
properties
their
activity.
Using
energy,
stability,
activation
energy
as
evaluation
criteria,
two
CoCu/N/C
CoRu/N/C
screened
out
from
candidates,
higher
than
best
catalyst
due
synergistic
effect.
This
work
could
present
conceptually
novel
understanding
inspire
structure-oriented
viewpoint
volcano
relationship.
Chemical Society Reviews,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 19, 2024
This
review
outlines
recent
advances
in
field-regulated
catalysis
and
reveals
the
key
role
of
dipole
manipulation
by
electric/magnetic/electromagnetic
fields.
Carbon Neutralization,
Год журнала:
2025,
Номер
4(1)
Опубликована: Янв. 1, 2025
ABSTRACT
Since
the
concept
of
single‐atom
catalysts
(SACs)
was
first
proposed
in
2011,
related
research
has
grown
exponentially,
establishing
SACs
as
a
highly
active
field.
Compared
to
conventional
supported
nanoparticle
catalysts,
have
attracted
significant
attention
due
their
theoretically
highest
atomic
utilization
efficiency
and
tunable
sites.
Halogen
atoms,
with
high
electronegativity,
possess
strong
electron‐withdrawing
ability,
enabling
them
powerful
regulatory
effect
on
Although
there
are
numerous
comprehensive
high‐quality
reviews
SACs,
specialized
halogen‐doped
is
relatively
scarce.
Therefore,
this
article
reviewed
recent
progress
categorizing
by
four
halogen
atoms:
fluorine
(F),
chlorine
(Cl),
bromine
(Br),
iodine
(I).
We
also
discussed
application
several
key
electrochemical
reactions
commonly
relevant
clean
energy
storage
conversion,
including
hydrogen
evolution
reaction
(HER),
oxygen
(OER),
reduction
(ORR),
CO
2
(CO
RR),
elaborated
corresponding
mechanisms.
Finally,
paper
presented
prospects
promote
development
catalytic
activity.
Minerals,
Год журнала:
2025,
Номер
15(3), С. 200 - 200
Опубликована: Фев. 20, 2025
In
lead
concentrate
cleaning,
achieving
efficient
separation
of
galena
from
realgar—both
significant
naturally
floatable
minerals-relies
critically
on
selective
depression.
This
study
introduces
dimercaptosuccinic
acid
(DMSA)
as
a
novel
organic
depressant
by
leveraging
its
distinct
carbon-sulfur
hybridization
compared
to
diethyldithiocarbamate
(DDTC).
Quantum
chemical
analyses
reveal
that
the
sp3-hybridized
sulfur
in
DMSA
exhibits
enhanced
p-orbital
reactivity,
enabling
stronger
adsorption
via
Pb-S
bonding.
At
pH
6.5,
(4
mg/L)
achieved
optimal
with
index
11.88,
outperforming
DDTC
(10
mg/L).
FTIR/XPS
confirmed
DMSA’s
chemisorption
galena,
while
theoretical
calculations
highlighted
superior
bond
strength
DDTC.
Notably,
lower
dosage
and
reduced
environmental
impact
position
it
sustainable
alternative
inorganic
depressants.
work
provides
fundamental
insights
into
orbital-driven
mechanisms,
advancing
rational
design
eco-friendly
flotation
reagents.
