The Journal of Physical Chemistry C,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 2, 2024
The
photoaccelerated
Fenton
reaction
on
semiconductors
has
gained
increasing
attention
for
wastewater
treatment,
with
FeOCl
showing
superior
OH•
radical
generation.
However,
the
atomic-level
mechanism
behind
this
enhanced
activity
remains
unclear.
In
study,
we
performed
first-principles
calculations
to
compare
photo-Fenton
FeOCl(100)
under
photocatalytic
and
thermocatalytic
conditions.
Our
results
identify
[Fe2+–Fe3+]
unit
as
key
active
site
driving
reaction.
Fe2+
promotes
cleavage
of
O–O
bond
in
H2O2
generate
radical,
while
Fe3+
aids
desorption
OH•.
Under
conditions,
from
rapid
Fe2+/Fe3+
cycling
driven
by
a
photogenerated
electron.
contrast,
thermocatalysis
relies
additional
reduce
Fe2+.
Although
holes
can
also
contribute
trapping
OH–
form
their
effect
is
relatively
secondary
due
lower
hole-trapping
capacity
surface
compared
electron
trapping.
A
comparison
Fe2O3(012)
catalyst
reveals
that
both
promote
photoirradiation,
suffers
stronger
OH
binding
its
higher
donation
capacity.
addition,
V-shaped
structure
bidentate
adsorption,
intensifying
excessive
adsorption
intermediates
limiting
desorption.
FeOCl's
moderate
contributes
catalytic
efficiency.
This
study
provides
insights
into
mechanism,
highlighting
role
light,
offers
guidance
designing
more
effective
catalysts
comparing
Fe2O3.
ChemCatChem,
Journal Year:
2024,
Volume and Issue:
16(20)
Published: June 26, 2024
Abstract
Organic
pollutants
in
water
pose
significant
challenges
for
treatment
due
to
their
harmful
effects
and
resistance
conventional
methods.
The
rapid
increase
industrial
wastewater
discharge
has
heightened
the
need
effective
pollutant
degradation
techniques.
Photo‐Fenton
technology,
an
advanced
oxidation
process,
gained
attention
its
ability
degrade
a
wide
range
of
organic
contaminants
water.
Developing
high‐performance
photo‐Fenton
catalysts
is
therefore
crucial.
Graphitic
carbon
nitride
(g‐C
3
N
4
)
stands
out
this
field
suitable
energy
band
structure,
stable
properties,
simple
synthesis
process.
However,
application
limited
by
low
specific
surface
area,
narrow
light
absorption,
high
recombination
rate
photogenerated
carriers.
This
review
provides
concise
overview
current
research
on
g‐C
covering
methods,
modifications,
mechanisms
enhancing
activity.
It
also
highlights
key
factors
affecting
’s
effectiveness
reactions
discusses
recent
advancements
applications.
concludes
with
analysis
existing
potential
future
directions
‐based
catalysts,
offering
theoretical
insights
advance
use
treatment.
The Journal of Physical Chemistry C,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 2, 2024
The
photoaccelerated
Fenton
reaction
on
semiconductors
has
gained
increasing
attention
for
wastewater
treatment,
with
FeOCl
showing
superior
OH•
radical
generation.
However,
the
atomic-level
mechanism
behind
this
enhanced
activity
remains
unclear.
In
study,
we
performed
first-principles
calculations
to
compare
photo-Fenton
FeOCl(100)
under
photocatalytic
and
thermocatalytic
conditions.
Our
results
identify
[Fe2+–Fe3+]
unit
as
key
active
site
driving
reaction.
Fe2+
promotes
cleavage
of
O–O
bond
in
H2O2
generate
radical,
while
Fe3+
aids
desorption
OH•.
Under
conditions,
from
rapid
Fe2+/Fe3+
cycling
driven
by
a
photogenerated
electron.
contrast,
thermocatalysis
relies
additional
reduce
Fe2+.
Although
holes
can
also
contribute
trapping
OH–
form
their
effect
is
relatively
secondary
due
lower
hole-trapping
capacity
surface
compared
electron
trapping.
A
comparison
Fe2O3(012)
catalyst
reveals
that
both
promote
photoirradiation,
suffers
stronger
OH
binding
its
higher
donation
capacity.
addition,
V-shaped
structure
bidentate
adsorption,
intensifying
excessive
adsorption
intermediates
limiting
desorption.
FeOCl's
moderate
contributes
catalytic
efficiency.
This
study
provides
insights
into
mechanism,
highlighting
role
light,
offers
guidance
designing
more
effective
catalysts
comparing
Fe2O3.
