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Efficient H2 gas sensor based on 2D SnO2 disks: experimental and theoretical studies
Abstract 2D SnO 2 disks with excellent purity and crystallinity were synthesized through a
low cost, facile hydrothermal process and were characterized in terms of their …
low cost, facile hydrothermal process and were characterized in terms of their …
TM-doped B12N12 nano-cage (TM= Mn, Fe) as a sensor for CO, NO, and NH3 gases: A DFT and TD-DFT study
Abstract The DFT-D3 and TD-DFT calculations at B3lyp/6-311+ g (d) level of the theory have
been employed to study the impact of TM (TM= Mn, Fe) do** as well as the adsorption of …
been employed to study the impact of TM (TM= Mn, Fe) do** as well as the adsorption of …
[HTML][HTML] DFT and TD-DFT studies of halogens adsorption on cobalt-doped porphyrin: Effect of the external electric field
Abstract DFT and TD-DFT calculations are employed to examine the adsorption of halogen
atoms (F, Cl, and Br) and molecules (F 2, Cl 2, and Br 2) on cobalt-doped porphyrin (CoP) …
atoms (F, Cl, and Br) and molecules (F 2, Cl 2, and Br 2) on cobalt-doped porphyrin (CoP) …
DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules
This study employs density functional theory (DFT) calculations at the B3LYP/6-311+ g (d, p)
level to investigate the interaction of XH3 gases (X= N, P, As) with the Mn-phthalocyanine …
level to investigate the interaction of XH3 gases (X= N, P, As) with the Mn-phthalocyanine …
Square disks‐based crossed architectures of SnO2 for ethanol gas sensing applications—An experimental and theoretical investigation
A facile synthesis and characterization of square disks‐based crossed architectures of SnO
2 are reported in this paper. The prepared crossed architectures of SnO 2 were analyzed by …
2 are reported in this paper. The prepared crossed architectures of SnO 2 were analyzed by …
A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage
The interaction between ammonia gas (NH 3) and boron nitride nano-cage (B 12 N 12) have
been investigated under the effect of the surrounding media as well as the presence of …
been investigated under the effect of the surrounding media as well as the presence of …
Urchin like CuO hollow microspheres for selective high response ethanol sensor application: Experimental and theoretical studies
Herein, the synthesis, characterizations and gas sensor application of nano-textured urchin
like CuO hollow microspheres (HM) were reported. The detailed characterizations confirmed …
like CuO hollow microspheres (HM) were reported. The detailed characterizations confirmed …
[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 …
Butadiyne-linked porphyrin nanoring as a highly selective O2 gas sensor: A fast response hybrid sensor
The butadiyne-linked six-metalloporphyrin nanoring (Mg 6-P 6) and it's complex with a
hexapyridyl template, Mg 6-P 6· T 6 have a great potential for employment in future …
hexapyridyl template, Mg 6-P 6· T 6 have a great potential for employment in future …
Interaction and detection of formaldehyde on pristine and doped boron nitride nano-cage: DFT calculations
The density functional theory (DFT) at B3LYP/6− 31 g (d) level of calculations is utilized to
examine the effect of do** and co-do** as well as CH 2 O adsorption on the structural …
examine the effect of do** and co-do** as well as CH 2 O adsorption on the structural …