Journal of Computational Chemistry,
Год журнала:
2024,
Номер
45(14), С. 1177 - 1186
Опубликована: Фев. 4, 2024
Abstract
In
the
present
study,
we
have
investigated
factors
affecting
accuracy
of
computational
chemistry
calculation
redox
potentials,
namely
gas‐phase
ionization
energy
(IE)
and
electron
affinity
(EA),
continuum
solvation
effect.
general,
double‐hybrid
density
functional
theory
methods
yield
IEs
EAs
that
are
on
average
within
~0.1
eV
our
high‐level
W3X‐L
benchmark,
with
best
performing
method
being
DSD‐BLYP/ma‐def2‐QZVPP.
For
lower‐cost
methods,
errors
~0.2–0.3
eV,
ω
B97X‐3c
most
accurate
(~0.15
eV).
component,
essentially
all
an
error
~0.3
which
shows
limitation
model.
Curiously,
directly
calculated
potentials
show
for
methods.
These
notably
smaller
than
what
can
be
expected
from
propagation
two
components
(IE
EA,
effect).
Such
a
discrepancy
attributed
to
cancellation
errors,
lowest‐cost
GFN2‐xTB
benefiting
most,
least.
organometallic
species,
large
deviations
exceeding
~0.5
even
DSD‐BLYP.
The
those
EAs,
represents
major
barrier
such
systems.
Journal of the American Chemical Society,
Год журнала:
2024,
Номер
146(17), С. 11622 - 11633
Опубликована: Апрель 19, 2024
The
design
of
efficient
electrocatalysts
is
limited
by
scaling
relationships
governing
trade-offs
between
thermodynamic
and
kinetic
performance
metrics.
This
″
Inorganics,
Год журнала:
2024,
Номер
12(1), С. 35 - 35
Опубликована: Янв. 22, 2024
The
study
comprehensively
investigates
the
design
and
performance
of
self-cleaning
surfaces
fabricated
by
coating
aluminum
foil
with
an
acrylic
paint
matrix
enriched
different
content
titanium
dioxide
(TiO2)
nanoparticles.
main
goal
was
to
assess
characteristics
obtained.
This
employs
scanning
electron
microscopy
(SEM)
analyze
morphology
TiO2-modified
surfaces,
revealing
spherical
particles.
Raman
spectroscopy
elucidates
signatures
characterizing
TiO2
incorporation
within
matrix,
providing
comprehensive
insights
into
structural
compositional
changes
for
advanced
surface
engineering.
Alternating
current
(AC)
impedance
used
selected
charge
transport
properties
produced
allowing
us
gain
valuable
material’s
conductivity
its
potential
impact
on
photocatalytic
performance.
these
tiles
were
tested
against
three
frequently
textile
dyes,
which
are
considered
pose
a
serious
environmental
threat.
Subsequently,
improving
achieved
plasma
treatment,
utilizing
continuous
arc.
treatment
led
enhanced
separation
reactivity,
crucial
factors
in
mechanism.
To
deepen
our
comprehension
reactive
dye
molecules
their
degradation
dynamics,
we
employed
combination
density
functional
tight
binding
(DFTB)
theory
(DFT)
calculations.
investigation
lays
foundation
advancing
materials
extensive
applications,
from
architectural
coatings
remediation
technologies.
ACS Applied Polymer Materials,
Год журнала:
2024,
Номер
6(3), С. 1900 - 1910
Опубликована: Янв. 24, 2024
Flexible
and
weavable
metal–organic
framework
(MOF)-based
hybrid
fibers
can
enable
many
potential
applications,
particularly
for
wearable
functional
devices.
However,
the
fabrication
of
composite
textiles
with
high
MOF
loadings,
a
large
specific
surface
area,
outstanding
mechanical
flexibility
is
still
very
challenging.
Herein,
we
demonstrate
preparation
mechanically
strong
MOF@ANF
(aramid
nanofiber)
aerogel
gradient
distribution
crystals
along
radial
direction
through
in
situ
growth
MOFs
on
skeletons
three-dimensional
(3D)-printed
aramid
nanofiber
(ANF)
fibers.
The
deprotonation
poly(p-phenylene
terephthalamide)
networks
increases
local
concentration
cobalt
ions
enables
inside
ANF
filaments,
mechanism
which
was
revealed
by
computational
simulations.
As
result,
an
ultrahigh
ZIF-67
loading
63.4
wt
%
area
756.6
m2
g–1
were
achieved
ZIF-67@ANF
fibers,
highest
among
macroscopic
MOF-based
ever
reported.
These
show
excellent
exhibit
fast
adsorption
kinetics,
capacity,
recycling
stability
addressing
various
hazardous
pollutants,
including
formaldehyde
vapor,
heavy
metal
ions,
organic
dyes.
This
work
takes
further
step
toward
wearable-MOF-based
textile
development
broad
applications
Journal of Computational Chemistry,
Год журнала:
2024,
Номер
45(14), С. 1177 - 1186
Опубликована: Фев. 4, 2024
Abstract
In
the
present
study,
we
have
investigated
factors
affecting
accuracy
of
computational
chemistry
calculation
redox
potentials,
namely
gas‐phase
ionization
energy
(IE)
and
electron
affinity
(EA),
continuum
solvation
effect.
general,
double‐hybrid
density
functional
theory
methods
yield
IEs
EAs
that
are
on
average
within
~0.1
eV
our
high‐level
W3X‐L
benchmark,
with
best
performing
method
being
DSD‐BLYP/ma‐def2‐QZVPP.
For
lower‐cost
methods,
errors
~0.2–0.3
eV,
ω
B97X‐3c
most
accurate
(~0.15
eV).
component,
essentially
all
an
error
~0.3
which
shows
limitation
model.
Curiously,
directly
calculated
potentials
show
for
methods.
These
notably
smaller
than
what
can
be
expected
from
propagation
two
components
(IE
EA,
effect).
Such
a
discrepancy
attributed
to
cancellation
errors,
lowest‐cost
GFN2‐xTB
benefiting
most,
least.
organometallic
species,
large
deviations
exceeding
~0.5
even
DSD‐BLYP.
The
those
EAs,
represents
major
barrier
such
systems.
