Acta Physica Sinica,
Год журнала:
2024,
Номер
73(12), С. 127101 - 127101
Опубликована: Янв. 1, 2024
Topological
semimetals
have
aroused
great
research
interest
due
to
their
intrinsic
topological
physics
and
potential
applications
in
devices.
A
key
feature
for
all
materials
is
the
so-called
bulk-boundary
correspondence,
which
means
that
if
there
non-trivial
band
topology
bulk,
then
we
can
expect
unique
topologically
protected
conducting
states
surface,
i.e.
surface
state
(TSS).
Previously,
studies
of
mainly
focused
on
pristine
surfaces,
while
nodal
line
semimetal
with
adsorbates
are
rarely
systematically
studied.
In
this
paper,
properties
AlB<sub>2</sub>
studied
by
first-principles
calculations,
TSS
position
calculated
constructing
Al-
B-terminated
slab
models.
Observing
state,
it
found
drumhead-like
connects
two
Dirac
nodes
no
energy
gaps
node
line,
Al
end-terminated
has
a
smaller
dispersion
than
slab.
The
adsorption
characteristics
(010)
studied,
Gibbs
free
(<inline-formula><tex-math
id="M2">\begin{document}$
{\Delta
}{G}_{{{\mathrm{H}}}^{*}}
$\end{document}</tex-math><alternatives><graphic
specific-use="online"
xmlns:xlink="http://www.w3.org/1999/xlink"
xlink:href="12-20240404_M2.jpg"/><graphic
specific-use="print"
xlink:href="12-20240404_M2.png"/></alternatives></inline-formula>)
hydrogen
only
–0.031
eV,
demonstrating
excellent
evolution
reaction
(HER)
performance.
changes
after
H,
OH
H<sub>2</sub>O
adsorbed
aqueous
solution
environment
observed.
change
most
significant
when
H
adsorbed,
followed
adsorption.
And
influence
its
electrical
neutrality
weak
very
weak.
Before
adsorption,
because
protection
still
exists,
changes,
confirms
robustness
environment.
results
work
provide
systematic
understanding
effects
different
adsorbents
AlB<sub>2</sub>,
paving
way
future
theoretical
experimental
related
fields,
alsopresent
support
putting
into
practical
.
Journal of Materials Chemistry A,
Год журнала:
2024,
Номер
12(46), С. 32259 - 32272
Опубликована: Янв. 1, 2024
Single
crystals
of
Co
3
In
2
S
transform
to
the
O
3−
x
(OH)
y
phase
during
oxygen
evolution
reaction.
The
poisoning
ligands
can
coordinate
Co-sites
but
could
not
arrest
activity.
Physical Review Applied,
Год журнала:
2023,
Номер
20(2)
Опубликована: Авг. 24, 2023
Topological
catalysis
has
attracted
significant
interest
in
both
topological
and
catalytic
research
fields,
but
the
underlying
mechanism
remains
poorly
understood,
influence
of
surface
states
(TSSs)
on
activity
yet
to
be
determined.
Herein,
we
employ
${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$,
a
prototypical
material,
investigate
relationship
between
TSSs
activity.
We
analyze
adsorption
energies
key
species
(e.g.,
$\mathrm{H}$,
$\mathrm{O}$,
$\mathrm{N}$)
heterogeneous
${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$(111)
by
considering
presence
absence
TSSs.
Our
findings
reveal
that
have
no
impact
energy,
while
spin-orbit
coupling
(SOC)
significantly
affects
it.
Given
insulators
materials
containing
heavy
elements
generally
exhibit
strong
SOC,
it
is
crucial
consider
role
SOC
reactions.
Weyl
semimetals,
classified
as
solid-state
crystals
and
whose
Fermi
energy
is
accurately
situated
at
points
(WPs),
have
received
much
attention
in
condensed
matter
physics
over
the
past
10
years.
quasiparticles
been
observed
electronic
bosonic
regimes,
addition
to
extensive
amount
of
theoretical
numerical
predictions
for
semimetals.
This
study
demonstrates
that
12
single
phonons
with
linear
dispersion
six
double
quadratic
coexist
between
two
specific
phonon
branches
real
material
P4
3
32
BaSi
2
.
The
can
form
a
complex
phonon,
which
hosts
zero
net
chirality.
Acta Physica Sinica,
Год журнала:
2024,
Номер
73(12), С. 127101 - 127101
Опубликована: Янв. 1, 2024
Topological
semimetals
have
aroused
great
research
interest
due
to
their
intrinsic
topological
physics
and
potential
applications
in
devices.
A
key
feature
for
all
materials
is
the
so-called
bulk-boundary
correspondence,
which
means
that
if
there
non-trivial
band
topology
bulk,
then
we
can
expect
unique
topologically
protected
conducting
states
surface,
i.e.
surface
state
(TSS).
Previously,
studies
of
mainly
focused
on
pristine
surfaces,
while
nodal
line
semimetal
with
adsorbates
are
rarely
systematically
studied.
In
this
paper,
properties
AlB<sub>2</sub>
studied
by
first-principles
calculations,
TSS
position
calculated
constructing
Al-
B-terminated
slab
models.
Observing
state,
it
found
drumhead-like
connects
two
Dirac
nodes
no
energy
gaps
node
line,
Al
end-terminated
has
a
smaller
dispersion
than
slab.
The
adsorption
characteristics
(010)
studied,
Gibbs
free
(<inline-formula><tex-math
id="M2">\begin{document}$
{\Delta
}{G}_{{{\mathrm{H}}}^{*}}
$\end{document}</tex-math><alternatives><graphic
specific-use="online"
xmlns:xlink="http://www.w3.org/1999/xlink"
xlink:href="12-20240404_M2.jpg"/><graphic
specific-use="print"
xlink:href="12-20240404_M2.png"/></alternatives></inline-formula>)
hydrogen
only
–0.031
eV,
demonstrating
excellent
evolution
reaction
(HER)
performance.
changes
after
H,
OH
H<sub>2</sub>O
adsorbed
aqueous
solution
environment
observed.
change
most
significant
when
H
adsorbed,
followed
adsorption.
And
influence
its
electrical
neutrality
weak
very
weak.
Before
adsorption,
because
protection
still
exists,
changes,
confirms
robustness
environment.
results
work
provide
systematic
understanding
effects
different
adsorbents
AlB<sub>2</sub>,
paving
way
future
theoretical
experimental
related
fields,
alsopresent
support
putting
into
practical
.
