Electronic Structure,
Journal Year:
2024,
Volume and Issue:
6(4), P. 045005 - 045005
Published: Oct. 18, 2024
Abstract
Spin-polarized
density
functional
theory
implementing
Hubbard
corrections
(DFT
+
U)
were
utilized
to
study
H
adsorption
of
different
coverages
on
Zn-terminated
ZnO(0001)
surface.
Changes
in
electronic
and
optical
properties
observed
upon
varying
coverages,
namely
with
0.25
monolayer
(ML),
0.50
ML,
1
2
ML
coverage.
In
terms
surface
structure,
atoms
found
adsorb
top
Zn
forming
Zn–H
bond
lengths
ranging
from
1.54–1.73
Å
for
certain
coverages.
On
the
other
hand,
O–H
length
values
are
2.41
2.37
coverage
respectively.
Additionally,
most
stable
configuration
is
when
one
atom
adsorbs
near
hollow
site.
At
low
(0.25
ML),
prefers
interact
topmost
layer
resulting
shifts
bands
relative
pristine
surface’s.
addition,
at
high
(1
shifting
mainly
guided
by
interaction
weak
H–O
ML.
The
decrease
band
gap
as
was
increased
supported
red
shift
absorption
plot.
However,
adsorption,
plots
deviate
due
emergence
flat
bands.
such
conduction
minimum
measured
occur
adsorbed
obtained
plots.
These
findings
present
tunability
polar
depending
Energy & Fuels,
Journal Year:
2024,
Volume and Issue:
38(9), P. 7579 - 7613
Published: April 10, 2024
Hydrogen
is
the
energy
carrier
with
highest
density
and
critical
to
development
of
renewable
energy.
Efficient
hydrogen
storage
essential
realize
transition
sources.
Electrochemical
technology
has
a
promising
application
due
its
mild
conditions.
However,
research
on
most
efficient
electrochemical
materials
that
satisfy
goals
U.S.
Department
Energy
remain
open
questions.
All
above
require
strategies
for
designing
new
materials.
This
review
provides
brief
overview
preparation,
storage,
details
We
summarize
capabilities
alloys
metal
compounds,
carbonaceous
materials,
oxides,
mixed
metal–organic
frameworks,
MXenes,
polymer-based
It
was
observed
oxides
exhibit
superior
discharge
capacity
cycling
stability.
The
indicates
it
vital
create
novel
large
surface
area,
active-conductive
profiles,
low
cost.
describe
challenges,
gaps,
future
perspectives
hope
could
draw
more
attention
high
capacity,
safety,
cycle
stability,
cost
promoting
their
practical
applications.
Deleted Journal,
Journal Year:
2024,
Volume and Issue:
unknown, P. 32 - 46
Published: March 25, 2024
Currently,
converting
CO2
from
industrial
exhaust
into
fuel
is
a
challenging
issue
that
many
researchers
are
working
on.
As
it
obvious,
adsorption
and
conversion
two
distinct
processes,
there
need
for
special
materials
conditions
to
occur
in
each
of
them.
Lately,
have
been
efforts
combine
these
steps
by
using
dual
functional
(DFMs)
making
adsorbents
catalysts
simultaneously.
DFMs
comprise
components.
The
first
component
the
adsorbent,
which
can
get
oxides,
carbonates,
or
both.
second
catalyst,
typically
made
metallic
elements,
such
as
Nickel
Ruthenium.
Capturing
systems
DFMs,
innovative
developments,
suggested
ways
boost
efficiency
capture
discussed
this
review.
with
changed
perform
better
conversion,
according
sources.
Inorganics,
Journal Year:
2025,
Volume and Issue:
13(4), P. 125 - 125
Published: April 17, 2025
This
review
article
investigates
the
rising
global
energy
demand,
which
is
primarily
driven
by
population
growth
and
industrialization,
raising
significant
environmental
concerns
due
to
extensive
reliance
on
fossil
fuels.
In
response,
hydrogen
being
explored
as
a
potential
eco-friendly
solution
meet
urgent
need
for
sustainable
energy.
covers
various
storage
methods,
including
compressed
gas,
cryogenic
liquids,
solid
materials,
electrochemical
techniques.
Among
these,
technology
highly
regarded
leading
experimental
approach
storage,
it
noted
its
outstanding
performance
under
normal
conditions.
The
characteristics
of
material’s
surface
play
crucial
role
in
determining
capacity.
Innovative
such
graphene
oxide
3D
oxide,
are
particularly
this
regard,
they
can
significantly
enhance
capacity;
functions
incorporating
atomic
into
carbon
materials
following
reduction
water.
underscores
significance
green
ensure
safety
precision
at
room
temperature
ambient
pressure
using
techniques
mechanisms.
Furthermore,
offers
comprehensive
developments
mechanisms,
focusing
carbon,
contributions
foam.
Materials,
Journal Year:
2023,
Volume and Issue:
16(20), P. 6823 - 6823
Published: Oct. 23, 2023
The
hydrogen
sorption
of
materials
based
on
80
wt.%
MgH2
with
the
addition
15
Ni
or
V
and
5
activated
carbons
synthesized
from
polyolefin
wax,
a
waste
product
polyethylene
production
(POW),
walnut
shells
(CAN),
peach
stones
(CPS)
prepared
by
milling
under
an
inert
Ar
atmosphere
for
period
1
h,
is
investigated.
All
precursors
are
submitted
to
pyrolysis
followed
steam
activation
in
order
obtain
carbons.
evaluations
carried
out
absorption
at
473
573
K
pressure
MPa
desorption
623
0.15
MPa.
composition
samples
after
hydrogenation
monitored
X-ray
diffraction
analyses.
MgH2–15
wt.
%Ni–5
POW
CAN
absorption–desorption
cycling
hydrogenated
state
analyzed
TEM.
