The Journal of Physical Chemistry Letters,
Journal Year:
2024,
Volume and Issue:
unknown, P. 11911 - 11918
Published: Nov. 21, 2024
An
in-depth
study
of
the
substrate
effect
is
crucial
for
optimizing
and
designing
performance
two-dimensional
(2D)
materials
in
practical
applications.
Fullerene
monolayers
(FMs),
a
new
pure
carbon
system
successfully
prepared
recently,
have
prompted
renewed
interest
question
whether
FMs
might
be
exploited
to
create
carbon-based
functional
with
improved
performance.
Here,
electronic
structure
MXene-supported
FM
was
investigated
by
first-principles
calculations.
Various
band
offset
types,
including
types
I,
II,
III,
exist
FM/M
ACS Sensors,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 24, 2025
Using
density
functional
theory
and
the
nonequilibrium
Green
function
method,
interaction
between
two-dimensional
nitrogen-doped
graphyne
(N-GY)
volatile
organic
compounds
(ethanol,
ethylene
glycol,
acetone,
toluene)
was
investigated,
potential
application
of
N-GY
for
sensing
biomarkers
exhaled
by
human
breath
explored.
The
is
a
direct
band
gap
semiconductor
with
width
0.408
eV.
bottom
conduction
top
valence
are
both
located
at
Γ
point.
All
target
(VOCs)
in
physical
adsorption
states.
In
order
to
verify
mechanism
VOCs,
Bader
charge
transfer,
distance,
work
function,
electron
localization
difference,
energy
structure,
states
were
analyzed.
At
same
time,
I–V
relationship
VOCs
molecules
before
after
calculated
using
NEGF
method.
results
show
that
0.5
V
bias
voltage
under
armchair
direction,
can
well
distinguish
four
gas
has
highest
sensitivity
acetone
81%.
Therefore,
monolayer
candidate
material
analyzing
body
as
early
screening
diabetes.
ACS Applied Nano Materials,
Journal Year:
2023,
Volume and Issue:
6(19), P. 17501 - 17511
Published: Sept. 14, 2023
Volatile
organic
compounds
(VOCs)
pose
a
significant
threat
to
human
health,
and
it
is
essential
develop
advanced
VOC
gas
sensors
by
understanding
the
mechanisms.
Metal
oxide
semiconductor
have
advantages
of
high
sensitivity,
high-temperature
resistance,
stability,
safety.
The
rational
design
crystal
facets
doping
components
can
improve
sensing
properties.
However,
time-consuming
experimental
optimization
sensor
has
tremendously
inhibited
development
new
material.
Nevertheless,
density
functional
theory
(DFT)
calculations
shined
light
on
fundamental
mechanism
at
molecular
level
accelerated
process.
In
this
study,
we
used
DFT
investigate
properties
P-doped
Co3O4(111)
surface
toward
methanol,
methane,
formic
acid,
water,
formaldehyde.
Results
showed
that
P
changed
electronic
distribution,
increased
charge
transfer
HCHO,
enhanced
adsorption
energy
other
molecules.
difference
in
between
H2O
HCHO
indicates
exhibits
certain
antihumidity
sensing.
Our
work
broadens
application
gas-sensing
field
provides
theoretical
basis
for
designing
metal
sensors.
Chemical Science,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
We
introduce
graphendofullerene,
a
novel
molecular-based
2D
magnetic
material
formed
by
trimetallic
nitride
clusters
encapsulated
on
graphullerene,
paving
the
way
for
wide
range
of
possibilities
due
to
host
capabilities
fullerene.
The Journal of Physical Chemistry Letters,
Journal Year:
2024,
Volume and Issue:
15(34), P. 8660 - 8666
Published: Aug. 19, 2024
Transition-metal
dichalcogenides
(TMDs)
are
widely
used
in
the
gas
sensing
field,
owing
to
their
high
surface-to-volume
ratio
enabled
by
two-dimensional
(2D)
structure,
adjustable
band
gap,
and
electron
transfer.
However,
it
is
challenging
for
TMD
materials
realize
superior
CO2
sensing,
due
weak
adsorption
capacity.
Herein,
we
predict
through
density
functional
theory
(DFT)
calculations
that
rare
earth
metal
doping
an
effective
strategy
boost
capability
of
TMDs.
As
a
proof-of-concept,
investigate
find
introduction
atoms
(La,
Ce,
Pr,
or
Nd)
can
induce
lattice
strain
modulate
electronic
properties
MoS2.
When
negative
charges
injected
doped
MoS2
(R-MoS2),
5d
4f
orbital
atom
R-MoS2
produce
stronger
hybridization
with
2p
orbitals
C
O
CO2.
Therefore,
significantly
enhanced
charge
transfer
facilitated
negatively
charged
R-MoS2.
Moreover,
exhibits
excellent
selectivity.
Our
results
indicate
modulation
2D
may
provide
new
pathway
capture.
