Journal of King Saud University - Science,
Journal Year:
2024,
Volume and Issue:
36(5), P. 103164 - 103164
Published: March 13, 2024
In
this
study,
the
optimal
geometry
and
vibrational
assignments
of
2-methyl-4-hydro-1,3,4-triazol-thione-5,
one
triazole
derivatives,
were
analysed
by
DFT
approach
spectroscopy.
PED
values
calculated,
determined.
Experimental
results
showed
that
interactions
between
2-methyl-4-hydro-1,3,4-triazol-thione-5
solvent
(acetone,
acetonitrile,
dioxane,
DMF)
molecules
lead
to
a
red
shift
N-H
stretching
band.
The
computations
performed
at
B3LYP/6-311++G(d,p)
functional
set.
molecular
electrostatic
potential
surface
was
used
distinguish
electrophilic
nucleophilic
regions.
reactivity
complexes
determined
examining
their
frontier
orbitals.
Topological
investigations
revealed
existence
N-H…N
N-H…O-type
hydrogen
bonds
2-methyl-4-hydro-1,3,4-triazole-thiol-5
molecules.
red-shift
band
H-bond
strength
solute–solvent
are
in
order
acetone,
DMF.
Advanced Theory and Simulations,
Journal Year:
2024,
Volume and Issue:
7(6)
Published: April 1, 2024
Abstract
Single
atom
catalysts
(SACs)
are
considered
as
efficient
for
hydrogen‐based
energy
conversion
and
storage
because
of
their
excellent
catalytic
performance
oxygen
evolution
reactions
(OER)
reduction
(ORR).
In
the
present
work,
a
new
concept
SACs
is
proposed
with
capacity
to
form
d
‐
p
orbital
hybridization.
These
computationally
designed
contain
metal
non‐metal
pair
embedded
in
N‐doped
graphene
framework
(MX@N
6
).
Based
on
overpotential
evaluation
by
first
principle
theory
calculations,
CoS@N
containing
Co
S
possessed
low
0.37
V/0.29
V
when
used
bifunctional
ORR/OER
catalyst.
overpotentials
much
lower
than
Co@N
without
atom.
The
electronic
structure
analysis
revealed
that
atoms
catalyst
can
regulate
active
sites
facilitate
adsorption
charge
transfer
between
intermediates
resulting
enhanced
performance.
This
work
demonstrates
an
alternative
way
further
improve
activity
introducing
may
shed
light
rational
design
advanced
high
efficiency
stability.
The Chemical Record,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 7, 2025
Abstract
Water
electrolysis,
a
traditional
and
highly
technology,
is
gaining
significant
attention
due
to
the
growing
demand
for
renewable
energy
resources.
It
stands
as
promising
solution
conversion,
offer
substantial
benefits
in
environmental
protection
sustainable
development
efforts.
The
aim
of
this
research
provide
concise
review
current
state‐of‐the‐art
field
water
focusing
on
principles
splitting
fundamental,
recent
advancements
catalytic
materials,
various
advanced
characterization
methods
emerging
electrolysis
technology
improvements.
Moreover,
paper
delves
into
trends
catalysts
engineering
providing
insight
how
enhance
performance.
With
advancement
reduction
costs,
hydrogen
production
through
expected
assume
more
role
future
ecosystem.
This
not
only
synthesizes
existing
knowledge
but
also
highlights
opportunities
potential
field,
offering
clear
roadmap
further
innovation.
Physica Scripta,
Journal Year:
2024,
Volume and Issue:
99(10), P. 105023 - 105023
Published: Aug. 27, 2024
Abstract
The
quest
for
efficient
and
sustainable
catalytic
processes
ammonia
synthesis
has
led
to
the
exploration
of
transition
metal
(TM)
doped
single-atom
catalysts
(SACs)
due
their
exceptional
properties
potential
overcoming
limitations
conventional
catalysts.
This
study
investigates
application
iron-doped
Mg
12
O
nanocage
(Fe@Mg
)
as
a
novel
SAC
nitrogen
reduction
reaction
(NRR),
employing
density
functional
theory
(DFT)
calculations.
optimum
mechanism
pathway
NRR
been
investigated
obtained
by
considering
stability
different
possible
intermediates.
Our
analysis
reveals
that
high
spin
nature
Fe
in
Fe@Mg
can
stabilize
intermediates
facilitating
total
spin-states
Moreover,
importance
role
support
is
highlighted
it
stabilizes
adsorbed
moiety
binding
crucial.
promotes
use
SACs
realization
active
electrocatalyst
NRR,
offering
new
avenues
addressing
global
energy
environmental
challenges
through
advancement
technologies.
