Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight DOI Creative Commons
Ismail O. Amodu,

Faith A. Olaojotule,

Miracle N. Ogbogu

и другие.

RSC Advances, Год журнала: 2024, Номер 14(8), С. 5351 - 5369

Опубликована: Янв. 1, 2024

Owing to the fact that detection limit of already existing sensor-devices is below 100% efficiency, use 3D nanomaterials as detectors and sensors for various pollutants has attracted interest from researchers in this field. Therefore, sensing potentials bare impact Cu-group transition metal (Cu, Ag, Au)-functionalized silicon carbide nanotube (SiCNT) nanostructured surfaces were examined towards efficient NO

Язык: Английский

Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study DOI
Remigius C. Anozie, Hitler Louis, Ibtehaj F. Alshdoukhi

и другие.

Materials Chemistry and Physics, Год журнала: 2023, Номер 312, С. 128632 - 128632

Опубликована: Окт. 30, 2023

Язык: Английский

Процитировано

4
State-of-the-art fabrication of crystalline zinc oxide for carbamate adsorption: Experimental, optimization, and molecular dynamics simulation DOI
Kamalesh Sen,

Ranu Barik,

Naba Kumar Mondal

и другие.

Groundwater for Sustainable Development, Год журнала: 2024, Номер 26, С. 101226 - 101226

Опубликована: Июнь 13, 2024

Язык: Английский

Процитировано

1
Nanomaterials: A Novel Approach for Airborne Hydrocarbon Contaminant Detection DOI
Marwa Emmanuel

Next research., Год журнала: 2024, Номер unknown, С. 100092 - 100092

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

1
Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA) DOI

Rawlings A. Timothy,

Emmanuel Orok Duke, Terkumbur E. Gber

и другие.

ChemistrySelect, Год журнала: 2023, Номер 8(42)

Опубликована: Ноя. 8, 2023

Abstract This work focuses on comparative investigation of three different doped surfaces a nano‐cage C 59 As, Ga and Ge to understand their sensitivity ability adsorbed uric acid (UA). is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level theory. After interaction with UA, FMO results reveal that UA@C As more reactive Eg=5.1911 eV stable Eg=5.3304 eV, while relatively Eg=5.2145 eV. Geometric optimization analysis reveals shows best least adsorption distance (1.9437 Å) good (1.9674 poorest (3.6370 Å). The calculated thermodynamic parameters deduced compared complexes, due fact values ℇ ° +ℇ ZPE , +G corr +H +E tot are less negative in compound Ga. Negative E ads (−0.5968 eV), (−1.8798 eV) (−1.1656 were observed from studies its sensor mechanism implying an enhanced chemical was manifested this indicates presence covalent interaction. Similarly, result energy (E int ) have 22.3978 greater than (21.5832 far (2.4593 there by confirming be strongly interacted. However, all has shown promising biomarker candidate for adsorbing although also demonstrated UA candidate.

Язык: Английский

Процитировано

3
Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight DOI Creative Commons
Ismail O. Amodu,

Faith A. Olaojotule,

Miracle N. Ogbogu

и другие.

RSC Advances, Год журнала: 2024, Номер 14(8), С. 5351 - 5369

Опубликована: Янв. 1, 2024

Owing to the fact that detection limit of already existing sensor-devices is below 100% efficiency, use 3D nanomaterials as detectors and sensors for various pollutants has attracted interest from researchers in this field. Therefore, sensing potentials bare impact Cu-group transition metal (Cu, Ag, Au)-functionalized silicon carbide nanotube (SiCNT) nanostructured surfaces were examined towards efficient NO

Язык: Английский

Процитировано

0