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 …
Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study
Putrescine (Put) adsorption on pure B 12 N 12 and Cu-decorated (Cu–B 12 N 12)
nanocages was evaluated using density functional theory (DFT) calculations. Adsorption of …
nanocages was evaluated using density functional theory (DFT) calculations. 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) …
Cu-modified B12N12 nanocage as a chemical sensor for nitrogen monoxide gas: a density functional theory study
This work studied the adsorption of nitrogen monoxide gas on Cu-modified B12N12
nanocage as a chemical sensor application. We performed quantum chemical calculations …
nanocage as a chemical sensor application. We performed quantum chemical calculations …
[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 …
The effect of Cl encapsulation and hydrogenation process on the performance of ZnO nanocluster as an anode in Na-ion batteries
AA Duhduh, CY Hsu, MH Sami, A Yadav… - Journal of Physics and …, 2024 - Elsevier
Density functional theory (DFT) computations are performed for probing the application of a
Zn 12 O 12 nanocage as well as its geometrically engineered forms as an anode material in …
Zn 12 O 12 nanocage as well as its geometrically engineered forms as an anode material in …
DFT study of TM (Sc–Zn) modified B12N12 nanocage as sensor for N2O gas selective detection
N de Sousa Sousa, WCL do Nascimento… - Sensors and Actuators A …, 2024 - Elsevier
Nitrous oxide (N 2 O) is a toxic gas which has worrying environmental effects. In addition to
its role as a greenhouse gas, N 2 O can also contribute to the destruction of the ozone layer …
its role as a greenhouse gas, N 2 O can also contribute to the destruction of the ozone layer …
Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations
This work introduces DFT-D3 calculations to investigate the adsorption properties of The CH
2 O molecule on the Be 12 O 12 nano-cage. The DFT-D3 calculations are performed using …
2 O molecule on the Be 12 O 12 nano-cage. The DFT-D3 calculations are performed using …
Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B12N12 and Al12N12 Nanocages: A …
N de Sousa Sousa, R Pereira Silva… - Langmuir, 2024 - ACS Publications
This work explores Cu-modified B12N12 and Al12N12 nanocages for cadaverine diamine
(Cad) detection using advanced density functional theory (DFT) calculations. The study …
(Cad) detection using advanced density functional theory (DFT) calculations. The study …
Electrostatically tunable interaction of CO 2 with MgO surfaces and chemical switching: first-principles theory
Electric field-assisted CO2 capture using solid adsorbents based on basic oxides can
immensely reduce the required energy consumption compared to the conventional …
immensely reduce the required energy consumption compared to the conventional …