Structural Engineering and Operando Characterization of Advanced Catalysts for Electrochemical Nitrogen Reduction Reaction
Nano Energy,
Journal Year:
2025,
Volume and Issue:
unknown, P. 110693 - 110693
Published: Jan. 1, 2025
Language: Английский
Two-dimensional C2N-based single-atom catalyst with complex microenvironment for enhanced electrochemical nitrogen reduction: A descriptor-based design
Enduo Dai,
No information about this author
Wei An,
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Ruixian Guo
No information about this author
et al.
Journal of Energy Chemistry,
Journal Year:
2024,
Volume and Issue:
97, P. 110 - 119
Published: June 5, 2024
Language: Английский
Adsorption of thiophene over the transition metal-decorated C2N monolayer: A DFT approach
Journal of Molecular Liquids,
Journal Year:
2024,
Volume and Issue:
409, P. 125461 - 125461
Published: July 9, 2024
Language: Английский
Design of C24 fullerene-based sensors for gamma-butyrolactone detection as advanced tools for biomedical and pharmaceutical applications
Bader Huwaimel,
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Saad Alqarni
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Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: April 21, 2025
The
detection
of
gamma-butyrolactone
(GBL)
is
crucial
in
medicinal
chemistry
due
to
its
role
as
a
precursor
gamma-hydroxybutyrate
(GHB)
and
potential
for
misuse.
This
study
presents
sensor
GBL
based
on
fullerene
C24
beryllium-,
calcium-,
magnesium-doped
derivatives.
Using
density
functional
theory
(DFT)
time-dependent
DFT
(TD-DFT),
we
optimized
the
structures
analyzed
their
electronic,
optical,
quantum
properties.
Key
parameters
such
energy
gaps,
chemical
reactivity,
dipole
moments,
adsorption
energies
were
evaluated.
Among
studied
systems,
(MgC23)
exhibited
highest
pronounced
red
shift
UV
absorption
upon
complexation,
an
optimal
balance
recovery
time.
These
results
highlight
MgC23
promising
candidate
sensitive
efficient
pharmaceutical
forensic
applications.
Language: Английский
MgTe for efficient adsorption of lithium-ion battery fault gases (H2, CO, and CO2) and failure risk index calculation: a DFT computational study
Jinjie Wang,
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Xiyang Zhong,
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Yue Shen
No information about this author
et al.
Surfaces and Interfaces,
Journal Year:
2024,
Volume and Issue:
53, P. 104995 - 104995
Published: Aug. 25, 2024
Language: Английский
Transforming contaminant ligands at water–solid interfaces via trivalent metal coordination
Qiandi Wang,
No information about this author
Qiongying Xu,
No information about this author
Wenzong Liu
No information about this author
et al.
Environment International,
Journal Year:
2024,
Volume and Issue:
unknown, P. 109008 - 109008
Published: Sept. 1, 2024
Language: Английский
Dual action of non-metal doped C2N and Ti3C2T2 heterojunction enhances the catalytic activity of electrochemical simultaneous oxidation of hydrogen peroxide and peroxymonosulfate:A theoretical study
Yuxin Zhou,
No information about this author
Yanru Huo,
No information about this author
Yuhui Ma
No information about this author
et al.
Environmental Research,
Journal Year:
2024,
Volume and Issue:
unknown, P. 120698 - 120698
Published: Dec. 1, 2024
Language: Английский