Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction
In the pursuit of sustainable clean energy sources, the hydrogen evolution reaction (HER)
has attained significant interest from the scientific community. Single-atom catalysts (SACs) …
has attained significant interest from the scientific community. Single-atom catalysts (SACs) …
Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials
Fabrication of stable nonlinear optical materials is highly demanding due to their
widespread applications in optical and optoelectronic devices. Novel inorganic complexes …
widespread applications in optical and optoelectronic devices. Novel inorganic complexes …
Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study
M Rashid, J Yaqoob, N Khalil, R Jamil, MU Khan… - Materials Science in …, 2022 - Elsevier
Nonlinear optical (NLO) materials have earned popularity in the research community due to
their widespread uses. For the first time, boron phosphide (BP) nanosheets doped with alkali …
their widespread uses. For the first time, boron phosphide (BP) nanosheets doped with alkali …
Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach
Theoretical calculations based on the Density Functional Theory (DFT) have been
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …
A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 …
Gas sensors are widely explored due to their remarkable detection efficiency for pollutants.
Phosgene is a toxic gas and its high concentration in the environment causes some serious …
Phosgene is a toxic gas and its high concentration in the environment causes some serious …
Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages
The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca)
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …
Excellent Static and dynamic hyperpolarizabilities of TM@ C6O6Li6 (TM= Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications
Static and dynamic hyperpolarizabilities of transition metals doped C 6 O 6 Li 6 (TM@ C 6 O
6 Li 6, TM= Sc, Ti, V, Cr and Mn) organometallic complexes are explored for their nonlinear …
6 Li 6, TM= Sc, Ti, V, Cr and Mn) organometallic complexes are explored for their nonlinear …
Endohedral metallofullerene electrides of Ca 12 O 12 with remarkable nonlinear optical response
Herein, the structural, electronic, thermodynamic, linear and nonlinear optical properties of
inorganic electrides, generated by alkali metal doping in group II–VI Ca12O12 fullerene, are …
inorganic electrides, generated by alkali metal doping in group II–VI Ca12O12 fullerene, are …
Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials
DFT calculations have been performed to study geometric, electronic and NLO properties of
copper-doped Al 12 N 12 nano-cages. Doping of copper significantly reduces HOMO …
copper-doped Al 12 N 12 nano-cages. Doping of copper significantly reduces HOMO …
[HTML][HTML] TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study
Abstract DFT calculations at B3LYP/6–31 g (d, p) with the D3 version of Grimme's dispersion
are performed to investigate the application of TM-encapsulated Mg 12 O 12 nano-cages …
are performed to investigate the application of TM-encapsulated Mg 12 O 12 nano-cages …