As
a
new
type
of
gas
sensor,
MXenes
material
is
great
significance
in
indoor
harmful
detection.
The
geometric,
electronic,
and
magnetic
properties
CH4
adsorbed
on
intact,
F-vacancy
defected,
transition-metal
(TMs:
Mn,
Co,
Ni,
Zn,
Nb,
Mo)
doped
V2CF2
have
been
investigated
based
density
functional
theory.
Perfect
defected
substrates
exhibited
low
charge
transfer,
long
adsorption
distance,
small
energy
for
CH4.
mechanism
was
physical
adsorption.
After
introducing
Co
Ni
dopants,
the
changed
to
be
chemisorption.
Additionally,
asymmetric
electron
spin
distribution
between
dopant
V
atom
caused
substrate
change
from
being
non-magnetic
magnetic,
as
shown
by
electronic
states
diagrams.
hybridization
TM-3d
orbitals
p
molecule
significantly
improved
stability.
It
hoped
that
results
could
provide
ideas
creating
sensors
MXenes.
As
a
new
type
of
gas
sensor,
MXenes
material
is
great
significance
in
indoor
harmful
detection.
The
geometric,
electronic,
and
magnetic
properties
CH4
adsorbed
on
intact,
F-vacancy
defected,
transition-metal
(TMs:
Mn,
Co,
Ni,
Zn,
Nb,
Mo)
doped
V2CF2
have
been
investigated
based
density
functional
theory.
Perfect
defected
substrates
exhibited
low
charge
transfer,
long
adsorption
distance,
small
energy
for
CH4.
mechanism
was
physical
adsorption.
After
introducing
Co
Ni
dopants,
the
changed
to
be
chemisorption.
Additionally,
asymmetric
electron
spin
distribution
between
dopant
V
atom
caused
substrate
change
from
being
non-magnetic
magnetic,
as
shown
by
electronic
states
diagrams.
hybridization
TM-3d
orbitals
p
molecule
significantly
improved
stability.
It
hoped
that
results
could
provide
ideas
creating
sensors
MXenes.
