Asia-Pacific Journal of Chemical Engineering,
Год журнала:
2024,
Номер
unknown
Опубликована: Сен. 29, 2024
Abstract
The
separation
of
Hg
0
and
HgCl
2
with
selective
adsorbents
is
crucial
for
mercury
speciation
detection.
KCl
commonly
used
but
has
a
limited
surface
area,
short
lifespan,
an
unclear
mechanism
/HgCl
adsorption.
Hence,
supported
by
γ‐Al
O
3
to
create
high‐surface‐area
adsorbent
enhance
practical
performance
was
proposed
the
adsorption
mechanisms
through
experimental
investigations
density
functional
theory
(DFT)
calculations
were
elucidated.
Compared
total
breakthrough
pure
KCl,
that
KCl/γ‐Al
exhibits
markedly
efficacy
on
,
nearly
complete
rate
at
KCl‐to‐γ‐Al
molar
ratio
1,
attributed
their
favorable
porosity
dispersed
active
sites.
DFT
results
verify
weak
van
der
Waals
force
between
indicating
physisorption,
while
covalent
bonding
occurs
suggesting
chemisorption.
High‐resolution
transmission
electron
microscopy
(HRTEM)
identifies
two
crystalline
surfaces
001
011
developed
adsorbent.
This
clarifies
three
stable
configurations:
Top‐Cl,
Cl–Cl
bridge,
energies
−87.11,
−110.74,
−174.91
kJ/mol,
respectively.
Analyses
electronic
structure
interaction
region
indicator
(IRI)
reveal
atom
within
forms
bonds
unsaturated
Cl
atoms
surface.
Additionally,
integrated
crystal
orbital
Hamilton
population
(ICOHP)
analysis
transfer
demonstrate
strength
configurations
follows
order
bridge
>
Top‐Cl
Top‐Cl.
matches
different
temperature
peaks
276,
231,
120°C,
respectively,
in
temperature‐programmed
desorption
(HgCl
‐TPD).
study
offers
novel
insight
partitioning
.
Chemical Physics Reviews,
Год журнала:
2025,
Номер
6(1)
Опубликована: Март 1, 2025
Surfaces
and
interfaces
play
key
roles
in
chemical
material
science.
Understanding
physical
processes
at
complex
surfaces
is
a
challenging
task.
Machine
learning
provides
powerful
tool
to
help
analyze
accelerate
simulations.
This
comprehensive
review
affords
an
overview
of
the
applications
machine
study
systems
materials.
We
categorize
into
following
broad
categories:
solid–solid
interface,
solid–liquid
liquid–liquid
surface
solid,
liquid,
three-phase
interfaces.
High-throughput
screening,
combined
first-principles
calculations,
force
field
accelerated
molecular
dynamics
simulations
are
used
rational
design
such
as
all-solid-state
batteries,
solar
cells,
heterogeneous
catalysis.
detailed
information
on
for
Integrated Environmental Assessment and Management,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 6, 2025
Abstract
Perfluoroalkyl
and
polyfluoroalkyl
substances
(PFAS)
herbicides
are
important
persistent
contaminants
that
require
specific
management.
A
variety
of
is
stored
in
fluorinated
containers
the
form
aquatic
solutions.
In
such
environments,
simultaneous
release
PFAS
takes
place.
Nature-based
solutions,
as
use
clay
materials
possible
sorbents,
attractive
for
immobilization
environmental
protection.
Nanotubular
minerals,
halloysite
imogolite,
sufficient
sorbents
herbicides.
Due
to
their
structural
morphology,
could
be
efficient
this
study,
potential
sorption
a
short
chain
PFAS,
perfluorobutanoic
acid
(PFBA),
sorbent
PFBA,
(atrazine
diuron)
were
investigated.
Forcefield
calculations
used
classical
molecular
simulation
study.
Different
distributions,
arrangements,
ratios
investigated
molecules
complete
energy
characterization
systems.
Both
minerals
created
stable
complexes
with
PFBA
well
both
herbicide
molecules.
Halloysite
mineral
led
similar
total
energies
system
sorbed
alone,
or
pollutants.
contrast,
imogolite
lower
showed
relatively
higher
when
interacting
PFBA.
The
pollutants
presented
moderate
energies.
Electrostatic
interactions
dominant
all
complexes.
Water,
Год журнала:
2025,
Номер
17(7), С. 1025 - 1025
Опубликована: Март 31, 2025
PFASs,
or
per-
and
polyfluoroalkyl
substances,
comprise
a
diverse
group
of
synthetic
chemicals
known
for
their
widespread
use,
persistence,
potential
environmental
health
risks.
The
sonolytic
treatment
PFASs
is
one
the
technologies
with
ability
to
complete
destruction
without
harmful
byproducts.
This
study
aims
provide
theoretical
explanation
PFAS.
Combining
insights
from
molecular
dynamics
simulations
experimental
data,
influence
chain
length
functional
headgroups
on
PFAS
mechanism
was
investigated.
findings
revealed
that
impact
head
groups
degradation
via
sonolysis
complex
multifaceted.
preliminary
step
attributed
be
headgroup
cleavage,
while
differences
in
rates
between
perfluorocarboxylic
acids
(PFCAs)
perfluorosulfonic
(PFSAs)
are
primarily
influenced
by
adsorption
at
air–water
interface
micro/nanobubbles
created
ultrasound
dictated
compound
hydrophobicity
characteristics.
Moreover,
longer-chain
compounds
tend
degrade
faster
than
shorter-chain
counterparts
due
enhanced
hydrophobic
characteristics,
facilitating
subsequent
mineralization.
environment
significantly
influences
degradation,
aqueous
proving
most
effective
compared
dry
pyrolysis
thermal
combustion,
highlighting
importance
considering
factors
remediation
strategies.
These
valuable
guidance
designing
strategies,
emphasizing
need
consider
structure
conditions.
Further
research
technological
innovation
essential
developing
sustainable
approaches
mitigate
pollution’s
adverse
impacts
human
environment.
