The
low-temperature
oxidation
(LTO)
mechanism
of
n-heptane
on
CeO2
surfaces
was
investigated
in
this
study
employing
density
functional
theory
(DFT).
Firstly,
the
adsorption
conformations
relevant
species
were
optimized,
and
main
reaction
steps'
energy
barriers
reaction-rate
coefficients
calculated.
results
show
that
hydroxyl
groups
fuel
radicals
strengthen
surfaces.
Furthermore,
associated
with
(LT)
chain
branching
pathway
surface
exhibit
lower
values
compared
to
those
observed
gas
phase.
presence
is
also
mitigate
detrimental
impact
competing
reactions
n-heptane.
It
should
be
noted
barrier
for
decomposition
H2O2
32.575
kcal/mol,
33.2%
than
phase,
which
allows
decomposed
much
easier
at
low
temperatures.
resultant
OH
desorb
intimated
accelerating
molecules
Therefore,
transitioned
high-temperature
ignition
more
easily
rapidly
CeO2.
calculation's
findings
adequately
explain
experimental
finding
adding
improves
diesel
combustion.
