Langmuir,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 21, 2025
Modulating
the
intrinsic
activity
of
heterogeneous
catalysts
at
atomic
level
is
an
effective
strategy
to
improve
low-temperature
CO-SCR
(selective
catalytic
reduction)
reaction
and
N2
selectivity,
but
it
remains
challenging
by
experiment.
In
this
paper,
a
single-atom-loaded
surface
generation
developed
construct
single-atom
density
functional
theory
analysis,
which
will
effectively
reduce
energy
barriers
in
reaction.
Specifically,
NO
reduction
CO
before
after
Ni
adsorption
was
thoroughly
investigated
reactivity
evaluated
using
CeO2
(1
1
1)
as
carrier,
with
application
theory,
electronic
structure
transition
state
theory.
The
loading
increases
barrier
for
N2O
on
1.498
eV
decreases
1.864
eV.
This
indicates
that
inhibits
promotes
N2.
After
thermodynamics
kinetics
pathway
1)-Ot-Ni
via
O
atoms
filling
vacancies
generate
spontaneous
unidirectional
when
no
nonvolumetric
work
done
constant
temperature
pressure.
Theoretical
calculations
show
modification
isolated
induces
coupling
redistribution,
leads
activation
neighboring
sites
around
atoms.
study
provides
mechanism
enhance
selectivity
theoretical
guidance
novel
synergistic
removal
CO.
