A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug
Journal of Molecular Graphics and Modelling,
Год журнала:
2025,
Номер
136, С. 108958 - 108958
Опубликована: Янв. 22, 2025
Язык: Английский
Irida-like boron nitride two-dimensional monolayer high-capacity anode for potassium ion battery
Diamond and Related Materials,
Год журнала:
2025,
Номер
unknown, С. 112223 - 112223
Опубликована: Март 1, 2025
Язык: Английский
Hydrogen storage engineering in PHE-graphene monolayer via potassium (K) decoration
International Journal of Hydrogen Energy,
Год журнала:
2025,
Номер
123, С. 139 - 149
Опубликована: Апрель 1, 2025
Язык: Английский
Density functional theory investigation of hydrogen storage on superalkali OLi3 decorated graphene
Diamond and Related Materials,
Год журнала:
2025,
Номер
unknown, С. 112461 - 112461
Опубликована: Май 1, 2025
Язык: Английский
Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Ноя. 21, 2024
We
present
a
novel
two-dimensional
(2D)
boron
nitride
allotrope,
Irida-
$$\hbox
{B}_{{12}}$$
{N}_{{12}}$$
(Ir-BN),
analogous
to
the
all-carbon
Irida-Graphene
(Ir-G).
The
predicted
structure
of
Ir-BN
consists
alternating
and
nitrogen
atoms,
forming
three
distinct
lattices
with
3-,
6-,
8-membered
ring
patterns.
First-principles
calculations
based
on
density
functional
theory
(DFT)
formalism
ab
initio
molecular
dynamics
(AIMD)
simulations
were
performed
investigate
its
structural,
mechanical,
electronic,
optical
properties.
exhibit
good
dynamical
thermal
stability,
supporting
their
viability
as
new
2D
materials.
Substantial
anisotropy
is
observed
in
mechanical
properties,
in-plane
stiffness
ranging
from
16
142
N/m,
depending
direction,
bulk
moduli
between
78
95
N/m.
electronic
analysis
reveals
that
wide-bandgap
semiconductor,
band
gaps
2.4
3.2
eV.
material
shows
activity
particularly
visible
ultraviolet
regions.
Язык: Английский
Insight into the Reversible Hydrogen Storage of Titanium-Decorated Boron-Doped C20 Fullerene: A Theoretical Prediction
Molecules,
Год журнала:
2024,
Номер
29(19), С. 4728 - 4728
Опубликована: Окт. 6, 2024
Hydrogen
storage
has
been
a
bottleneck
factor
for
the
application
of
hydrogen
energy.
capacity
titanium-decorated
boron-doped
C
Язык: Английский