E3S Web of Conferences,
Journal Year:
2024,
Volume and Issue:
537, P. 07011 - 07011
Published: Jan. 1, 2024
This
research
examines
the
process
of
converting
biomass
into
biofuels
using
environmentally
friendly
nanocatalysts.
The
aim
is
to
meet
growing
need
for
renewable
energy
sources
and
reduce
negative
effects
on
environment.
Various
samples
were
exposed
catalytic
conversion,
which
revealed
notable
disparities
in
cellulose,
hemicellulose,
lignin
constituents.
efficacy
conversion
was
evaluated
utilizing
several
nanocatalyst
compositions,
with
Catalyst
D
exhibiting
greatest
efficiency
80%.
biofuel
output
exhibited
variation
across
different
samples,
Biomass
4
demonstrating
maximum
generation
at
a
rate
120
g/L.
environmental
impact
study
identified
as
having
highest
level
sustainability,
lowest
usage
1.8
kWh/kg,
least
trash
creation
0.05
kg/kg,
CO2
emissions
0.15
kg/kg
compared
other
formulations.
examination
percentage
change
further
highlighted
substantial
improvements
both
performance
sustainability
indicators
D.
results
emphasize
capability
green
nanocatalysts
enhance
eco-friendliness
processes.
contributes
progress
sustainable
production
technologies
shift
towards
more
future.
ACS Catalysis,
Journal Year:
2025,
Volume and Issue:
unknown, P. 1195 - 1205
Published: Jan. 6, 2025
Methane
(CH4)
activation
and
conversion
under
mild
reaction
conditions
are
a
great
challenge
for
the
chemical
industry.
Photocatalysis
is
attractive
activating
inert
C–H
bonds
of
CH4
at
room
temperature.
Specifically,
photocatalytic
nonoxidative
coupling
(NOCM)
promising
process
to
produce
ethane
(C2-hydrocarbon)
H2.
Different
oxide-based
photocatalysts
have
been
used
room-temperature
NOCM,
TiO2
potential
photocatalyst
with
bandgap
that
can
capture
photons
in
UV
region.
However,
fundamental
understanding
NOCM
mechanism
on
still
missing.
Herein,
we
apply
multiscale
modeling,
combining
density
functional
theory
(DFT)
calculations
kinetic
Monte
Carlo
(kMC)
simulations
investigate
rutile
TiO2(110)
surface.
DFT
revealed
photogenerated
holes
mediate
homolytic
via
formation
methyl
radicals
an
barrier
70%
lower
than
conventional
thermocatalytic
route.
The
generated
further
recombine
form
ethane.
detailed
pathway
energetics
investigated
DFT-based
kMC
be
formed
315.15
K,
but
dissociated
hydrogens
poison
catalyst
Further
increasing
temperature
by
thermal
heating
(ca.
690.15
K)
facilitated
H2
regeneration.
Importantly,
demonstrate
how
photo-
modes
combined,
facilitating
route
enable
dynamic
catalysis
through
opening
alternative
avenues
computational
discovery.
