EES Catalysis,
Journal Year:
2023,
Volume and Issue:
2(1), P. 231 - 252
Published: Nov. 7, 2023
This
review
presents
the
important
progress
of
Cu-based
catalysts
for
NH
3
-SCR
reaction.
Special
attention
is
given
to
elucidating
design
high-performance
catalysts,
as
well
anti-inactivation
measures
in
industrial
applications.
Materials Today Chemistry,
Journal Year:
2024,
Volume and Issue:
37, P. 101986 - 101986
Published: March 12, 2024
This
review
article
underscores
the
critical
role
of
Density
Functional
Theory
(DFT)
in
prediction
corrosion
defect
structures
based
on
specific
chemical
compositions.
By
integrating
DFT
with
Molecular
Dynamics
(MD)
simulations,
we
gain
a
more
nuanced
understanding
processes.
The
further
explores
how
advanced
computational
approaches,
encompassing
calculations,
MD
and
innovative
application
Machine
Learning
(ML)
Artificial
Intelligence
(AI),
are
revolutionizing
studies.
These
technologies
enhance
our
ability
to
comprehend
predict
progression
depth
across
various
environments.
ML
AI
algorithms
particularly
noted
for
their
capacity
identify
complex
patterns,
thereby
enabling
development
accurate
predictive
models
behavior.
As
resources
continue
evolve,
leveraging
high-performance
computing
has
become
pivotal
simulating
larger
systems
achieving
detailed
insights.
convergence
quantum
mechanics,
molecular
dynamics,
artificial
intelligence
marks
promising
frontier
experiments
research,
offering
profound
implications
maintenance
strategies
protection
infrastructure.
Environmental Science & Technology,
Journal Year:
2022,
Volume and Issue:
56(22), P. 15449 - 15459
Published: Oct. 18, 2022
The
development
of
stable,
highly
active,
and
inexpensive
catalysts
for
the
ozone
catalytic
oxidation
volatile
organic
compounds
(VOCs)
is
challenging
but
great
significance.
Herein,
micro-coordination
environment
Al
in
commercial
Y
zeolite
was
regulated
by
a
specific
dealumination
method
then
dealuminated
used
as
support
Cu-Mn
oxides.
optimized
catalyst
Cu-Mn/DY
exhibited
excellent
performance
with
around
95%
toluene
removal
at
30
°C.
Besides,
delivered
satisfactory
stability
both
high-humidity
conditions
long-term
reactions,
which
attributed
to
more
active
oxygen
vacancies
acidic
sites,
especially
strong
Lewis
acid
sites
newly
formed
catalyst.
decrease
electron
cloud
density
aluminum
species
enhanced
transfer
interface
between
Moreover,
extra-framework
octahedrally
coordinated
promoted
electronic
metal-support
interaction
(EMSI).
Compared
single
Mn
catalysts,
incorporation
Cu
component
changed
degradation
pathway
toluene.
Benzoic
acid,
intermediate
oxidation,
can
directly
ring-open
on
Cu-doped
rather
than
being
further
oxidized
other
byproducts,
increased
rate
reaction.
This
work
provides
new
insight
theoretical
guidance
into
rational
design
efficient
ozonation
VOCs.
Applied Catalysis B Environment and Energy,
Journal Year:
2023,
Volume and Issue:
342, P. 123441 - 123441
Published: Oct. 28, 2023
The
SO2
resistance
under
low-temperature
conditions
remains
a
pivotal
challenge
in
the
industrial
application
of
NH3-SCR
catalysts.
This
work
develops
facile
and
effective
strategy
constructing
surface
MnSO4
coating
layer
on
catalysts
combination
with
Ni
doping,
which
significantly
boosts
stability
conventional
MnFeOx
catalyst.
Advanced
characterizations
including
Synchrotron
XAS
analysis
coupled
density
functional
theory
(DFT)
calculations,
were
utilized
to
further
elucidate
underlying
mechanism.
findings
corroborate
that
remarkable
surface-coated
NiMnFeOx
catalyst
originates
from
dual-protection
doping
effectively
restricts
diffusion
within
catalyst,
thereby
confining
sulfation
Subsequently,
provides
protection
inhibiting
adsorption
safeguarding
active
metal
poisoning.
Importantly,
this
can
be
implemented
without
any
alterations
preparation
process,
making
it
applicable
existing
commercial
catalysts,
thus
having
outstanding
potential.