Nonprecious Triple-Atom Catalysts with Ultrahigh Activity for Electrochemical Reduction of Nitrate to Ammonia: A DFT Screening
ACS Applied Materials & Interfaces,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 10, 2025
Electrochemical
nitrate
reduction
to
ammonia
(NO3RR)
is
promising
not
only
tackle
environmental
issues
caused
by
but
also
produce
at
room
temperatures.
However,
two
critical
challenges
are
the
lack
of
effective
electrocatalysts
and
understanding
related
reaction
mechanisms.
To
overcome
these
challenges,
we
employed
first-principles
calculations
thoroughly
study
performance
mechanisms
triple-atom
catalysts
(TACs)
composed
transition
metals
(including
27
homonuclear
TACs
4
non-noble
bimetallic
TACs)
anchored
on
N-doped
carbon
(NC).
We
found
five
candidates
possessing
thermodynamic
electrochemical
stability,
high
activity
selectivity
for
production.
Among
them,
Ni3@NC
TAC
show
with
low
theoretical
limiting
potential
−0.31
VRHE.
Surprisingly,
Co2Ni@NC,
Co2Cu@NC,
Fe2Ni@NC
ultrahigh
potentials
0.00
VRHE,
without
a
determining
step
in
whole
pathways,
representing
best
been
reported
up
date.
These
facilitated
circumventing
limit
scaling
relationships,
well-known
obstacle
single-atom
catalysts.
This
indicates
that
designing
suitable
can
be
strategy
efficiently
electro-catalyzing
NO3RR
breaking
relationship.
Язык: Английский
Metal Cluster Catalysts for Electrochemical CO2 Reduction
ACS Catalysis,
Год журнала:
2025,
Номер
unknown, С. 5731 - 5759
Опубликована: Март 24, 2025
Язык: Английский
Systematic analysis of reaction parameters driving the hydrothermal growth of layered VS2
CrystEngComm,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 1, 2025
Parametric
optimization
of
VS
2
synthesis
via
hydrothermal
method.
Язык: Английский
High-throughput Screening of Mechanically Interlocked Catenane Metal Complexes for Enhanced Electrocatalytic Activity
Journal of Materials Chemistry A,
Год журнала:
2024,
Номер
12(48), С. 33948 - 33957
Опубликована: Янв. 1, 2024
Metal
complexes
have
been
thoroughly
studied
for
various
electrochemical
reactions.
Язык: Английский