ACS Applied Nano Materials,
Год журнала:
2024,
Номер
7(4), С. 4220 - 4227
Опубликована: Фев. 14, 2024
Creating
high-performance
single-atom
catalysts
for
the
electrochemical
nitrogen
reduction
reaction
(NRR)
is
a
crucial
approach.
Two-dimensional
metal–organic
frameworks
(MOFs)
have
captured
significant
attention
as
NRR
due
to
their
lightweight
and
large
pores.
Using
density
functional
theory
(DFT)
calculations,
we
explored
series
of
TM3C18N6X12
(X
=
S
or
NH,
TM
Mo,
Cr,
W,
Fe,
Mn,
Os,
Ni,
Ir,
Pd,
Pt,
Rh)
two-dimensional
potential
through
three-step
screening
strategy.
The
influence
coordinating
atoms
around
transition
metal
also
examined,
specifically,
TMS4
TMS2(NH)2.
Our
findings
indicate
that
Os3C18S12N6
MOF
exhibits
best
activity
selectivity,
with
an
overpotential
only
0.28
V
along
distal
pathway,
which
lower
than
most
reported
materials.
adsorption
activation
N2
are
influenced
by
σ-acceptance-π*
donation
mechanism.
Additionally,
established
descriptors
related
valence
electron
(ΔQTMXTM)
magnetic
moment
(μTM–μX)
explore
relationship
between
catalytic
descriptors.
This
work
can
offer
valuable
insights
designing
promising
electrocatalysts
based
on
MOFs.
Inorganic Chemistry Frontiers,
Год журнала:
2023,
Номер
10(7), С. 2014 - 2021
Опубликована: Янв. 1, 2023
A
rare-earth
La-doped
VS
2−x
is
reported
as
an
effective
catalyst
for
electrocatalytic
nitrate-to-ammonia
conversion,
which
attributed
to
the
synergy
of
La-dopants
and
S-vacancies
promote
NO
3
RR
suppress
hydrogen
evolution.
Inorganic Chemistry,
Год журнала:
2023,
Номер
62(17), С. 6570 - 6575
Опубликована: Апрель 19, 2023
Palladium
phosphides
are
explored
as
efficient
catalysts
for
the
electrocatalytic
reduction
of
nitrate
to
ammonia
(NRA).
The
PdP2
nanoparticles
on
reduced
graphene
oxide
exhibit
maximum
NH3
Faradaic
efficiency
98.2%
with
a
corresponding
yield
rate
7.6
mg
h–1
cm–2
at
−0.6
V
(RHE).
Theoretical
calculations
reveal
that
(011)
surface
can
not
only
effectively
activate
and
hydrogenate
NO3–
via
NOH
pathway
but
also
retard
H
adsorption
inhibit
competitive
hydrogen
evolution
reaction.
Dalton Transactions,
Год журнала:
2023,
Номер
52(19), С. 6248 - 6253
Опубликована: Янв. 1, 2023
Metal-free
boron
phosphide
(BP)
is
explored
for
the
first
time
as
an
effective
catalyst
electrocatalytic
NO
reduction
to
NH3,
showing
a
high
NH3-faradaic
efficiency
of
83.3%
with
NH3
yield
rate
96.6
μmol
h-1
cm-2,
surpassing
most
metal-based
catalysts.
Theoretical
results
reveal
that
B
and
P
atoms
BP
can
serve
dual-active
centers
synergistically
activate
NO,
promote
NORR
hydrogenation
process
inhibit
competing
hydrogen
evolution
reaction.
Journal of Materials Chemistry A,
Год журнала:
2024,
Номер
12(7), С. 4278 - 4289
Опубликована: Янв. 1, 2024
N
2
can
be
activated
via
s–d
orbital
synergy
of
AE
metal
active
centers,
i.e.
,
metals's
orbitals
share
electrons
with
their
empty
d
orbitals,
and
then
the
partially
occupied
exchange
σ
π*
.
Abstract
Due
to
the
urgent
demand
for
nitrate
wastewater
treatment,
quest
an
efficient
and
environmentally
friendly
treatment
method
has
emerged
as
a
new
research
focus.
The
utilization
of
single‐atom
catalysts
(SACs)
in
electrocatalytic
reduction
reaction
(NO
3
RR)
ammonia
production
is
presently
recognized
effective
strategy
address
pollution
issues
obtain
high
value‐added
products.
In
this
review,
we
summarized
recent
advancements
NO
RR
based
on
SACs.
This
review
includes
comprehensive
analysis
identification
structural
determination
techniques
SACs,
well
mechanism
over
Furthermore,
investigates
impact
regulating
single
atom
structures
RR,
providing
valuable
insights
enhancing
efficiency.
It
explores
application
in‐situ
technology
real‐time
monitoring
control
RR.
Finally,
perspectives
challenges
regarding
SACs
are
presented.
Overall,
extensive
offers
researchers
industry
professionals
field
environmental
catalysis.
