Chemical Society Reviews,
Journal Year:
2021,
Volume and Issue:
50(22), P. 12338 - 12376
Published: Jan. 1, 2021
Transition
metal
carbides
and
nitrides
are
interesting
non-precious
materials
that
have
been
shown
to
replace
or
reduce
the
loading
of
precious
metals
for
catalyzing
several
important
electrochemical
reactions.
The
purpose
this
review
is
summarize
density
functional
theory
(DFT)
studies,
describe
reaction
pathways,
identify
activity
selectivity
descriptors,
present
a
future
outlook
in
designing
carbide
nitride
catalysts
hydrogen
evolution
(HER),
oxygen
(OER),
reduction
(ORR),
nitrogen
(N2RR),
CO2
(CO2RR)
alcohol
oxidation
This
topic
high
interest
scientific
communities
working
field
electrocatalysis
should
provide
theoretical
guidance
rational
design
improved
electrocatalysts.
Journal of the American Chemical Society,
Journal Year:
2020,
Volume and Issue:
142(12), P. 5709 - 5721
Published: Feb. 18, 2020
Developing
efficient
catalysts
for
nitrogen
fixation
is
becoming
increasingly
important
but
still
challenging
due
to
the
lack
of
robust
design
criteria
tackling
activity
and
selectivity
problems,
especially
electrochemical
reduction
reaction
(NRR).
Herein,
by
means
large-scale
density
functional
theory
(DFT)
computations,
we
reported
a
descriptor-based
principle
explore
large
composition
space
two-dimensional
(2D)
biatom
(BACs),
namely,
metal
dimers
supported
on
2D
expanded
phthalocyanine
(M2-Pc
or
MM'-Pc),
toward
NRR
at
acid
conditions.
We
sampled
both
homonuclear
(M2-Pc)
heteronuclear
(MM'-Pc)
BACs
constructed
map
using
N2H*
adsorption
energy
as
descriptor,
which
reduces
number
promising
catalyst
candidates
from
over
900
less
than
100.
This
strategy
allowed
us
readily
identify
3
28
BACs,
could
break
metal-based
benchmark
NRR.
Particularly,
free
difference
H*
screened
out
five
systems,
including
Ti2-Pc,
V2-Pc,
TiV-Pc,
VCr-Pc,
VTa-Pc,
exhibit
strong
capability
suppressing
competitive
hydrogen
evolution
(HER)
with
favorable
limiting
potential
-0.75,
-0.39,
-0.74,
-0.85,
-0.47
V,
respectively.
work
not
only
broadens
possibility
discovering
more
N2
also
provides
feasible
rational
electrocatalysts
helps
pave
way
fast
screening
other
reactions.
Chemical Society Reviews,
Journal Year:
2021,
Volume and Issue:
50(12), P. 6720 - 6733
Published: Jan. 1, 2021
In
this
review,
we
summarize
the
reaction
mechanism,
in
situ
characterization,
theoretical
simulation,
and
kinetics
analysis.
The
performance
evaluation
parameters,
standard
test
methods,
an
outlook
for
nitrate
electroreduction
are
discussed.
Chemical Reviews,
Journal Year:
2020,
Volume and Issue:
120(21), P. 12217 - 12314
Published: Nov. 2, 2020
Electrocatalysts
with
single
metal
atoms
as
active
sites
have
received
increasing
attention
owing
to
their
high
atomic
utilization
efficiency
and
exotic
catalytic
activity
selectivity.
This
review
aims
provide
a
comprehensive
summary
on
the
recent
development
of
such
single-atom
electrocatalysts
(SAECs)
for
various
energy-conversion
reactions.
The
discussion
starts
an
introduction
different
types
SAECs,
followed
by
overview
synthetic
methodologies
control
dispersion
atomically
resolved
characterization
using
state-of-the-art
microscopic
spectroscopic
techniques.
In
recognition
extensive
applications
electrocatalytic
studies
are
dissected
in
terms
important
electrochemical
reactions,
including
hydrogen
evolution
reaction
(HER),
oxygen
(OER),
reduction
(ORR),
carbon
dioxide
(CO2RR),
nitrogen
(NRR).
Examples
SAECs
deliberated
each
case
performance,
structure-property
relationships,
enhancement
mechanisms.
A
perspective
is
provided
at
end
section
about
remaining
challenges
opportunities
targeted
reaction.
Chemical Society Reviews,
Journal Year:
2022,
Volume and Issue:
51(7), P. 2710 - 2758
Published: Jan. 1, 2022
This
review
provides
an
overview
of
electrocatalytic
reduction
nitrate,
including
the
reaction
mechanisms,
reactor
design
principles,
product
detection
methods,
and
performance
evaluation
which
can
provide
a
sustainable
nitrogen
cycle.
Energy & Environmental Science,
Journal Year:
2021,
Volume and Issue:
14(3), P. 1176 - 1193
Published: Jan. 1, 2021
This
review
underlines
the
strategies
to
suppress
HER
for
selective
NRR
in
view
of
proton-/electron-transfer
kinetics,
thermodynamics,
and
electrocatalyst
design
on
basis
deep
understanding
mechanisms.
Advanced Powder Materials,
Journal Year:
2021,
Volume and Issue:
1(1), P. 100013 - 100013
Published: Nov. 15, 2021
Various
metal-based
electrocatalysts
from
nanocrystals,
to
clusters
and
single-atoms,
have
been
well-discovered
towards
high-efficient
power
devices
electrocatalytic
conversion.
To
accelerate
energy
transformation
materials
discovery,
developing
high-throughput
DFT
calculations
machine-learning
techniques
is
of
great
necessity.
This
review
comprehensively
outlines
the
latest
progress
theory-guided
design
advanced
materials.
Especially,
we
focus
on
study
single
atoms
in
various
devices,
such
as
fuel
cell
(oxygen
reduction
reaction,
ORR;
acid
oxidation
reaction;
alcohol
reaction),
other
reactions
for
energy-related
conversion
small
molecules,
H2O2
evolution
(2e−
ORR),
water
splitting
(H2
reaction/O2
HER/OER),
N2
reaction
(NRR),
CO2
(CO2RR).
Firstly,
electronic
structure,
interaction
mechanism,
activation
path
are
discussed
provide
an
overall
blueprint
electrocatalysis
batteries
mentioned
above.
Thereafter,
experimental
synthesis
strategies,
structural
recognition,
performance
figured
out.
Finally,
some
viewpoints
into
current
issues
future
concept
provided.
Deleted Journal,
Journal Year:
2022,
Volume and Issue:
1, P. e9120010 - e9120010
Published: May 30, 2022
To
restore
the
natural
nitrogen
cycle
(N-cycle),
artificial
N-cycle
electrocatalysis
with
flexibility,
sustainability,
and
compatibility
can
convert
intermittent
renewable
energy
(e.g.,
wind)
to
harmful
or
value-added
chemicals
minimal
carbon
emissions.
The
background
of
such
N-cycles,
as
fixation,
ammonia
oxidation,
nitrate
reduction,
is
briefly
introduced
here.
discussion
emerging
nanostructures
in
various
conversion
reactions
focused
on
architecture/compositional
design,
electrochemical
performances,
reaction
mechanisms,
instructive
tests.
Energy
device
advancements
for
achieving
more
functions
well
in
situ/operando
characterizations
toward
understanding
key
steps
are
also
highlighted.
Furthermore,
some
recently
proposed
less
discussed
C–N
coupling
summarized.
We
classify
inorganic
sources
that
each
other
under
an
applied
voltage
into
three
types,
namely,
abundant
nitrogen,
toxic
(nitrite),
oxides,
useful
compounds
ammonia,
hydrazine,
hydroxylamine,
goal
providing
critical
insights
strategies
facilitate
development
our
circular
economy.
