ACS ES&T Engineering,
Journal Year:
2023,
Volume and Issue:
4(1), P. 96 - 104
Published: Aug. 31, 2023
Computational
chemistry
methods,
such
as
density
functional
theory
(DFT),
have
now
become
more
common
in
environmental
research,
particularly
for
simulating
the
degradation
of
per-
and
polyfluoroalkyl
substances
(PFAS).
However,
vast
majority
PFAS
computational
studies
focused
on
conventional
DFT
approaches
that
only
probe
static,
time-independent
properties
near
stationary
points
potential
energy
surface.
To
demonstrate
rich
mechanistic
information
can
be
obtained
from
time-dependent
quantum
dynamics
calculations,
we
highlight
recent
using
these
advanced
techniques
probing
systems.
We
briefly
discuss
applications
ranging
ab
initio
molecular
to
DFT-based
metadynamics
real-time
various
reactive
environments.
These
dynamical
provide
critical
cannot
gleaned
calculations.
conclude
with
a
perspective
promising
research
directions
recommend
simulations
widely
used
by
community
directly
other
processes.
Catalysts,
Journal Year:
2023,
Volume and Issue:
13(8), P. 1204 - 1204
Published: Aug. 11, 2023
Photocatalytic
membrane
reactors
(PMRs)
have
been
found
to
be
very
effective
in
the
removal
of
organic
pollutants
(particularly
recalcitrant
compounds)
from
wastewater
because
they
allow
for
mineralization
innocuous
by-products,
thus
achieving
high-quality
treated
water.
Owing
high
volumes
water
involved,
sewage
could
reused
if
a
efficient
tertiary
stage,
like
PMR,
can
foreseen.
In
this
review,
two
main
PMR
configurations
(photocatalytic
membranes
and
slurry
PMRs)
were
analyzed
as
requirements
treatment
considering
six
design
operational
parameters
such
plants:
(i)
continuous
flow
rate
secondary
stage;
(ii)
self-control
photodegradation
related
chemical–physical
parameters;
(iii)
ability
handle
variations
concentration
rate;
(iv)
control
quality
wastewater;
(v)
low
plant
footprint;
(vi)
easy
maintenance.
analysis,
some
characteristics
photocatalysis
(which
involves
three
phases:
solid
(the
photocatalyst),
liquid
wastewater),
gas
(oxygen
or
air))
those
(they
produced
using
different
materials
configurations,
processes
(pressure-driven
not
pressure-driven),
etc.)
considered.
The
obtained
results
show
that
PMRs
seem
more
suitable
than
photocatalytic
applications.
We
believe
review
trigger
shift
research
laboratory
industry
reactors.
Chemical Communications,
Journal Year:
2023,
Volume and Issue:
59(80), P. 11895 - 11922
Published: Jan. 1, 2023
An
urgent
need
for
quantitative
mechanistic
understanding
of
advanced
redox
processes
aqueous
electrocatalytic
organohalogen
destruction
methods
is
addressed,
highlighting
remediation
fluorinated,
chlorinated,
and
brominated
water
pollutants.
