Exploring the Linear Energy Relationships between Activation Energy and Reaction Energy under an Electric Field
Supin Zhao,
Ke Gong,
Zhexuan Song
и другие.
Journal of Chemical Theory and Computation,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 17, 2025
Electric-field
(EF)-mediated
chemistry
has
recently
garnered
increasing
attention
partly
owing
to
its
capability
catalyze
a
broad
range
of
chemical
reactions.
How
the
EF
affects
kinetics
and
thermodynamics
target
reactions
is
critical
question.
Herein,
both
density
functional
theory
(DFT)
MP2
calculations
suggest
that
change
activation
energy
ΔΔE‡
reaction
ΔΔErxn
under
an
display
linear
relationship
(LER)
=
mΔΔErxn.
This
been
tested
against
several
such
as
SN2
proton
transfer
reactions,
including
neutral
charged
systems
endothermic
exothermic
processes.
The
coefficient
m
approximates
ratio
dipole
moment
change,
i.e.,
Δμ‡/Δμrxn,
studied
LER
holds
well
at
strengths
up
≈1
V/nm
but
deviates
from
DFT-calculated
results
larger
EFs.
Such
deviations
are
mainly
caused
by
molecular
geometry
changes
EF.
Systems
with
polarizability
experience
greater
EF,
thus
leading
deviations.
In
addition,
we
propose
barrier
can
be
predicted
-Δμ‡F
-
0.5Δα‡F2,
while
it
approximated
for
small
strengths.
proposed
field-dependent
estimation
promise
applicability
in
EF-mediated
Язык: Английский
Guided electrocatalyst design through in-situ techniques and data mining approaches
Nano Convergence,
Год журнала:
2025,
Номер
12(1)
Опубликована: Апрель 18, 2025
Abstract
Intuitive
design
strategies,
primarily
based
on
literature
research
and
trial-and-error
efforts,
have
significantly
contributed
to
advancements
in
the
electrocatalyst
field.
However,
inherently
time-consuming
inconsistent
nature
of
these
methods
presents
substantial
challenges
accelerating
discovery
high-performance
electrocatalysts.
To
this
end,
guided
approaches,
including
in-situ
experimental
techniques
data
mining,
emerged
as
powerful
catalyst
optimization
tools.
The
former
offers
valuable
insights
into
reaction
mechanisms,
while
latter
identifies
patterns
within
large
databases.
In
review,
we
first
present
examples
using
techniques,
emphasizing
a
detailed
analysis
their
strengths
limitations.
Then,
explore
data-mining-driven
development,
highlighting
how
data-driven
approaches
complement
accelerate
catalysts.
Finally,
discuss
current
possible
solutions
for
design.
This
review
aims
provide
comprehensive
understanding
methodologies
inspire
future
innovations
electrocatalytic
research.
Язык: Английский
In Situ/Operando Characterization Techniques for Reaction Interface in Electrocatalytic CO2 Reduction
Zezhong Xie,
Y L Liu,
Lanqi He
и другие.
Small,
Год журнала:
2025,
Номер
unknown
Опубликована: Май 2, 2025
Abstract
CO
2
reduction
reaction
(CO
RR)
has
attracted
considerable
attention
as
a
sustainable
approach
for
carbon
capture
and
conversion.
However,
the
dynamic
nature
of
electrocatalysts
under
operational
conditions,
particularly
at
interface,
presents
significant
challenges
understanding
mechanisms
optimizing
catalyst
design.
In
situ/operando
characterization
techniques
are
crucial
to
interfaces
RR.
This
review
focuses
on
various
in
employed
explore
interfaces,
insights
derived
from
these
studies,
their
implications
Язык: Английский
Unraveling the coupling effect of micropore confinement and functional sites of carbon-based adsorbents on flue gas CO2 adsorption: A machine learning study based on multi-scale simulations
Carbon Capture Science & Technology,
Год журнала:
2025,
Номер
unknown, С. 100445 - 100445
Опубликована: Май 1, 2025
Язык: Английский