physica status solidi (RRL) - Rapid Research Letters,
Год журнала:
2024,
Номер
18(12)
Опубликована: Авг. 22, 2024
Understanding
the
interaction
of
various
environmental
oxidizing
agents
is
important
in
determining
physical
and
chemical
properties
2D
materials.
Its
impact
holds
great
significance
for
practical
application
these
materials
nanoscale
devices
functioning
under
ambient
conditions.
This
study
delves
into
influence
O
2
3
exposure
on
structural
electronic
characteristics
C
N
monolayer,
focusing
kinetics
adsorption
dissociation
reactions.
Employing
first‐principles
density‐functional
theory
calculations
alongside
climbing
image
nudged
elastic
band
calculations,
it
observed
that
monolayer
exhibits
resistance
to
ozonation,
evidenced
by
energy
barriers
0.56
eV.
These
processes
are
accompanied
formation
COC
groups.
Furthermore,
mechanism
involves
charge
transfers
from
molecules.
Notably,
dissociated
configurations
demonstrate
higher
bandgaps
compared
pristine
attributed
robust
CO
hybridization.
findings
suggest
robustness
monolayers
against
oxygen/ozone
exposures,
ensuring
stability
incorporating
Nanomaterials,
Год журнала:
2023,
Номер
13(18), С. 2510 - 2510
Опубликована: Сен. 7, 2023
In
this
work,
the
adsorption
and
sensing
behavior
of
Ag-doped
MoSe2/ZnO
heterojunctions
for
H2,
CH4,
CO2,
NO,
CO,
C2H4
have
been
studied
based
on
density
functional
theory
(DFT).
gas
analysis,
energy,
distance,
transfer
charge,
total
electron
density,
states
(DOS),
energy
band
structure,
frontier
molecular
orbital,
work
function
(WF)
each
has
calculated.
Furthermore,
reusability
stability
also
studied.
The
results
showed
that
great
potential
to
be
a
candidate
highly
selective
responsive
sensors
NO
detection
with
excellent
stability.
Physical Chemistry Chemical Physics,
Год журнала:
2024,
Номер
unknown
Опубликована: Янв. 1, 2024
The
present
study
results
may
have
significant
implications
for
utilizing
B
2
N
nanosheets
detecting
O-containing
VOCs
in
human
breath,
which
could
facilitate
early
disease
diagnosis.
Layered
nitrides
have
diverse
compositions
and
pore
profiles
with
wide
applications,
are
unique
but
soft
their
characterization
is
challenging.
This
paper
reviews
the
layered
carbon
nitrides'
syntheses
applications.
