ACS Applied Materials & Interfaces,
Год журнала:
2024,
Номер
unknown
Опубликована: Окт. 4, 2024
Metal-organic
frameworks
(MOFs)
have
been
widely
studied
for
their
ability
to
capture
and
store
greenhouse
gases.
However,
most
computational
discovery
efforts
study
hypothetical
MOFs
without
consideration
of
stability,
limiting
the
practical
application
novel
materials.
We
overcome
this
limitation
by
screening
ultrastable
that
predicted
high
thermal
activation
as
judged
machine
learning
(ML)
models
trained
on
experimental
measures
stability.
enhance
set
computing
bulk
modulus
a
measure
mechanical
stability
filter
1102
mechanically
robust
from
database
(USMOF
DB).
Grand
Canonical
Monte
Carlo
simulations
are
then
employed
predict
gas
adsorption
properties
these
MOFs,
alongside
MOFs.
identify
privileged
building
blocks
lead
in
USMOF
DB
show
exceptional
working
capacities
compared
interpret
differences
training
ML
CO
Chemical Society Reviews,
Год журнала:
2023,
Номер
53(1), С. 137 - 162
Опубликована: Ноя. 29, 2023
Natural
metalloenzymes
with
astonishing
reaction
activity
and
specificity
underpin
essential
life
transformations.
Nevertheless,
enzymes
only
operate
under
mild
conditions
to
keep
sophisticated
structures
active,
limiting
their
potential
applications.
Artificial
that
recapitulate
the
catalytic
of
can
not
circumvent
enzymatic
fragility
but
also
bring
versatile
functions
into
practice.
Among
them,
metal-organic
frameworks
(MOFs)
featuring
diverse
site-isolated
metal
sites
supramolecular
have
emerged
as
promising
candidates
for
move
toward
unparalleled
properties
behaviour
enzymes.
In
this
review,
we
systematically
summarize
significant
advances
in
MOF-based
metalloenzyme
mimics
a
special
emphasis
on
active
pocket
engineering
at
atomic
level,
including
primary
secondary
coordination
spheres.
Then,
deep
understanding
mechanisms
advanced
applications
are
discussed.
Finally,
perspective
emerging
frontier
research
is
provided
advance
bioinspired
catalysis.
Materials Horizons,
Год журнала:
2023,
Номер
10(12), С. 5337 - 5342
Опубликована: Янв. 1, 2023
Innovations
in
synthetic
methodologies,
such
as
fully
automatic
synthesis,
high
throughput
screening,
and
machine
learning,
are
opening
new
frontiers
the
design,
application
of
MOFs
COFs.
Journal of the American Chemical Society,
Год журнала:
2024,
Номер
146(46), С. 31969 - 31981
Опубликована: Ноя. 5, 2024
Fe-containing
zeolites
are
effective
catalysts
in
converting
the
greenhouse
gases
CH4
and
N2O
into
valuable
chemicals.
However,
activities
of
methane
conversion
decomposition
frequently
conflated,
different
Fe
species
still
controversial.
Herein,
aluminosilicate
CHA
with
at
spatial
distances
affected
by
arrangement
framework
Al
atoms
were
synthesized
a
one-pot
manner
presence
or
absence
Na.
The
was
identified
27Al
29Si
MAS
NMR
spectra
thermogravimetry-differential
thermal
analysis
(TG-DTA)
curves.
Ultraviolet
(UV)–vis,
X-ray
absorption
spectroscopy
(XAS),
NO
adsorption
fourier
transform
infrared
(FTIR)
adopted
to
analyze
speciation.
higher
proportion
6
MR
Fe-CHA
Na
confirmed
FTIR
spectrum.
proximal
distant
sites
reactions
including
direct
oxidation
methanol,
methanol
hydrocarbon,
compared
temperatures
provide
corresponding
active
reaction
pathways.
distant,
isolated
proton
more
tandem
hydrocarbon
than
proximal,
paired
protons,
respectively.
Additionally,
afforded
activity
decomposition.
These
findings
guide
design
highly
oxidation,
reactions,
addressing
energy
environmental
concerns.
Inorganic Chemistry,
Год журнала:
2024,
Номер
63(37), С. 17116 - 17126
Опубликована: Сен. 4, 2024
Precisely
tuning
how
and
where
a
reaction
occurs
in
one-step
selective
system
is
important
but
challenging
owing
to
the
similar
electronic
environments
multiple
active
sites.
In
this
work,
highly
effective
sites
were
obtained
by
generating
copper
coordination
polymers
(Cu-CP)
of
range
sizes
morphologies,
from
bulk
solid
crystals
(
