Combustion
processes
produce
noxious
gases,
causing
environmental
pollution
and
health
risks,
which
require
high-performance
sensing
materials.
Herein,
metal-organic
framework
structures
(MOFs)
Co3(HXTP)2
(X
=
H,
I,
T)
with
superior
conductivity
properties
are
employed
based
on
density
functional
theory
(DFT)
calculations.
Adsorption
energies
of
Co3(HXTP)2@gas
exceptionally
outstanding
in
the
realm
gas-sensitive
material.
bases
exhibit
a
responsive
behavior
toward
gas
by
comparing
work
function
have
short
recovery
time
(τ).
Our
results
demonstrate
that
Co3(HHTP)2
(τ
1.226
s)
Co3(HITP)2
19.441
can
serve
as
materials
for
detecting
O2
at
298
K,
whereas
Co3(HTTP)2
694.226
be
used
CO
498
K.
Moreover,
excellent
arise
from
chemical
interactions,
such
electron
"donation-backdonation"
mechanism
between
substrate
(σ
→
3d
z
2
xz
,
yz
π*),
simultaneous
refilling
d-suborbitals
(3d
)
within
Co
atoms.
The
descriptor
φ
demonstrates
predictive
capability
both
adsorption
response
findings
provide
valuable
insights
into
design
this
class
TM3(HXTP)2
structures.
ACS Applied Nano Materials,
Год журнала:
2024,
Номер
7(17), С. 20994 - 21004
Опубликована: Сен. 3, 2024
With
the
increasing
severity
of
greenhouse
gas
emissions,
studying
detection
and
adsorption
gases
(GHGs)
is
indispensable.
Therefore,
aiming
at
four
typical
GHGs
(CO2,
CH4,
N2O,
SF6),
this
study
uses
density
functional
theory
(DFT)
to
calculate
gas-sensitive
properties
metal
oxide
(Ag2O,
ZnO)-doped
MoSe2
(MO-MoSe2)
nanomaterials
these
gases.
By
analyzing
energy,
states,
band
structure,
work
function,
recovery
time,
we
found
that
ZnO)
doping
can
markedly
enhance
capacity
monolayer
on
gases,
two
materials
have
application
prospect
as
highly
sensitive
sensors.
Both
Ag2O-MoSe2
ZnO-MoSe2
chemical
CO2
N2O
with
energies
ranging
from
−0.8
−0.9
eV,
strong
physical
CH4
SF6
between
−0.7
eV.
The
large
energy
indicates
be
used
adsorbents
for
In
addition,
excellent
desorption
room
temperature,
such
times
3.40,
25.54,
etc.,
making
them
potential
recyclable
sensor
materials.
This
research
provide
theoretical
guidance
preparation
sensors,
which
conducive
emission
reduction
