The Journal of Chemical Physics,
Год журнала:
2024,
Номер
160(16)
Опубликована: Апрель 24, 2024
Metal
organic
frameworks
(MOFs)
are
crystalline,
three-dimensional
structures
with
high
surface
areas
and
tunable
porosities.
Made
from
metal
nodes
connected
by
linkers,
the
exact
properties
of
a
given
MOF
determined
node
linker
choice.
MOFs
hold
promise
for
numerous
applications,
including
gas
capture
storage.
M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth
simply
M2(dobpdc),
M
=
Mg,
Mn,
Fe,
Co,
Ni,
Cu,
or
Zn—is
regarded
as
one
most
promising
CO2
applications.
Further
modification
diamines
tetramines
can
significantly
boost
species
selectivity,
necessity
ultra-dilute
concentrations
in
direct-air
CO2.
There
countless
potential
tetramines,
paving
way
vast
number
sorbents
to
be
probed
adsorption
properties.
The
amines
their
configuration
pore
key
drivers
capacity
kinetics,
so
validation
computational
prediction
these
quantities
is
required
suitably
use
methods
discovery
screening
amine-functionalized
sorbents.
In
this
work,
we
study
predictive
accuracy
density
functional
theory
related
calculations
on
amine
loading
diamine
two
tetramines.
particular,
explore
Perdew–Burke–Ernzerhof
(PBE)
its
formulation
solids
(PBEsol)
without
Grimme-D2
Grimme-D3
pairwise
corrections
(PBE+D2/3
PBEsol+D2/3),
revised
PBE
functionals
(RPBE+D2/3
revPBE+D2/3),
nonlocal
van
der
Waals
correlation
(vdW-DF2)
functional.
We
also
investigate
universal
graph
deep
learning
interatomic
potential’s
(M3GNet)
configuration.
These
results
allow
us
identify
useful
procedure
that
has
coarse
component
quick
evaluation
higher
detailed
analysis.
Our
general
observation
neural
network-based
used
high-level
rapid
tool,
whereas
PBEsol+D3
gives
completely
qualitatively
picture
across
all
systems
studied,
thus
motif
predictions.
close
briefly
exploring
predictions
relative
thermal
stability
different
dispersion
corrections.
Nano-Micro Letters,
Год журнала:
2025,
Номер
17(1)
Опубликована: Янв. 27, 2025
Abstract
Fluorinated
gases
(F-gases)
play
a
vital
role
in
the
chemical
industry
and
fields
of
air
conditioning,
refrigeration,
health
care,
organic
synthesis.
However,
direct
emission
waste
containing
F-gases
into
atmosphere
contributes
to
greenhouse
effects
generates
toxic
substances.
Developing
porous
materials
for
energy-efficient
capture,
separation,
recovery
is
highly
desired.
Recently,
as
designable
adsorbents,
metal–organic
frameworks
(MOFs)
exhibit
excellent
selective
sorption
performance
toward
F-gases,
especially
recognition
separation
different
with
similar
properties,
showing
their
great
potential
control
recovery.
In
this
review,
we
discuss
capture
azeotropic,
near-azeotropic,
isomeric
mixtures
various
application
scenarios
by
MOFs,
specifically
classify
analyze
molecular
interaction
between
interpret
mechanisms
underlying
high
regarding
both
adsorption
capacity
selectivity,
providing
repertoire
future
design.
Challenges
faced
transformation
research
roadmap
MOFs
adsorbent
technologies
are
also
discussed,
areas
endeavors
highlighted.
Advanced Functional Materials,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 7, 2025
Abstract
Membrane
separation
is
advantageous
in
mitigating
excessive
carbon
dioxide
(CO
2
)
emission
of
worldwide
concern.
However,
most
membranes
are
vulnerable
to
water
during
CO
from
combustion
disposal
gas,
resulting
performance
deterioration.
Water‐resistant
covalent
organic
framework
(COF)
for
efficient
wet
gas
stream
designed
and
synthesized.
Two
COFs
termed
as
COF‐TpPa‐1‐CF
3
COF‐TFBPa‐CF
constructed
using
planar
trifluoromethyl‐functionalized
monomers;
featuring
open
straight
pores,
high
hydrophobicity,
unique
affinity.
Liquid–liquid
interfacial
polymerization
renders
the
self‐standing
COF
free
cracks.
able
separate
N
under
dry
conditions;
former
membrane
more
resistant
against
than
latter
one,
demonstrated
by
invariant
permeation.
The
exhibits
exceptional
permeability
(>9000
Barrer)
/N
selectivity
(>25),
superior
other
reported
membranes.
Moreover,
selectivity‐permeability
product
breaks
2008
upper
bound.
excellent
performance,
stability,
reproducibility
promise
practical
post‐combustion
gas.
Carbon Capture Science & Technology,
Год журнала:
2023,
Номер
10, С. 100166 - 100166
Опубликована: Ноя. 14, 2023
Y-type
zeolites
are
widely
used
in
the
carbon
dioxide
(CO2)
adsorption
applications
due
to
their
exceptional
ion
exchange
performance
and
high
stability.
However,
pelletization
of
Y
powder
by
adding
binders
such
as
kaolin
often
results
drops,
which
has
limited
its
industrial
application.
This
study
employs
a
zeolite-kaolin
blend
produce
cylindrical
pelletized
zeolite,
is
then
transformed
via
hydrothermal
crystallization,
resulting
binder-free
pellets.
The
Design-Expert
software
response
surface
method
(RSM)
employed
optimize
crystallization
conditions
for
binder
transformation,
with
objective
attaining
maximized
capacity
CO2
adsorption.
Results
demonstrate
that
optimized
synthesis
yield
zeolite
notable
5.52
mmol/g
at
298
K
1
bar,
surpassing
initial
powder.
average
crushing
strength
110
N
per
particle
(Diameter
×
Height
=
3
mm
mm).
IAST
selectivity
CO2/N2
(15/85)
824
bar.
reaction
mechanisms
transformation
also
investigated
experiments
DFT
simulation.
presents
simple
reliable
manufacturing
free
promising
capture
applications.
Carbon Capture Science & Technology,
Год журнала:
2024,
Номер
12, С. 100199 - 100199
Опубликована: Фев. 13, 2024
In
addressing
the
practical
application
of
direct
air
capture
(DAC)
technology
to
achieve
net-zero
greenhouse
gas
emissions
by
2050,
intricate
climatic
environment
presents
a
significant
challenge
in
selecting
adsorbents
with
excellent
adsorption
performance,
high
moisture
tolerance
and
stability.
This
study
seeks
assess
efficacy
temperature
vacuum
swing
(TVSA)
system
for
DAC,
integrated
two
distinct
pre-dehumidification
methods:
condensation
dehumidification
solid
desiccant
dehumidification.
Initially,
balance
enhanced
capacity
energy
required
regeneration
presence
water
vapor,
optimal
techno-economic
performance
is
achieved
at
40
%
relative
humidity
(RH).
corresponds
15.49
GJ/t
heat
consumption
194.08
$/tonCO2
CO2
levelized
cost
DAC
(LCOD).
Following
dynamic
simulation,
effectively
controlled
outlet
RH.
Furthermore,
economic
analysis
indicates
that
reducing
environmental
RH
more
suitable
cost-efficient
both
systems.
The
LCODs
are
200.29
197.16
system,
which
could
save
7.09
5.61
LCOD,
respectively,
compared
systems
without
process.
The Chemical Record,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 4, 2024
Abstract
Carbon
dioxide
(CO
2
)
adsorption
on
solid
sorbents
represents
a
promising
technology
for
separating
carbon
from
different
sources
and
mitigating
anthropogenic
emissions.
The
complete
integration
of
capture
technologies
in
various
industrial
sectors
will
be
crucial
sustainable,
low‐carbon
future.
Despite
developing
new
sorbents,
comprehensive
strategy
is
essential
to
realize
the
full
potential
widespread
adoption
CO
technologies,
including
engineering
aspects.
This
study
discusses
pathway
deploying
adsorption‐based
fundamental
material
science
aspects,
thermo‐physical
properties
behavior
at
molecular
level,
pilot
scale
demonstrations.
When
integrated
with
process
simulation
economic
evaluations,
these
techniques
are
instrumental
enhancing
efficiency
cost‐effectiveness
capturing
processes.
While
advancements
have
been
notable,
their
deployment
still
encounters
significant
hurdles,
technical,
economic,
environmental
challenges.
Leveraging
hybrid
systems,
renewable
energy
integration,
strategic
application
emerging
machine
learning
appear
address
global
warming
effectively
consequently
discussed
this
investigation.
Energies,
Год журнала:
2024,
Номер
17(17), С. 4248 - 4248
Опубликована: Авг. 25, 2024
CCUS
technologies
are
crucial
solutions
for
mitigating
climate
change
by
reducing
CO2
emissions
from
industrial
operations
and
energy
sectors.
This
review
critically
examines
the
current
state
of
technologies,
highlights
advancements,
challenges,
regulatory
frameworks,
future
directions.
It
comprehensively
analyzes
carbon
capture
methods,
such
as
pre-combustion,
post-combustion,
oxy-fuel
combustion
capture,
while
comparing
their
efficiencies
limitations.
The
also
explores
utilization
techniques,
direct
indirect
utilization,
emphasizing
potential
applications
technological
constraints.
Additionally,
it
assesses
various
storage
focusing
on
geological,
ocean,
mineralization
storage,
discusses
capacity,
feasibility,
environmental
implications.
study
reviews
policy
economic
viability,
market
trends,
sustainability
CCUS.
By
identifying
research
gaps
recommending
priorities,
this
aims
to
guide
development
more
efficient/effective,
cost-effective
technology,
ensuring
role
in
a
sustaining
low-carbon
future.
provides
forward-looking
perspective,
critical
interdisciplinary
analysis
that
further
roadmap
development.
