The potentials of boron-doped (nitrogen deficient) and nitrogen-doped (boron deficient) BNNT photocatalysts for decontamination of pollutants from water bodies

Itas, Yahaya Saadu; Isah, Kamaluddeen Abubakar; Nuhu, Awwal Hussain; Razali, Razif; Tata, Salisu; Naseer, K.A.; Idris, Abubakr M.; Ullah, Md. Habib; Khandaker, Mayeen Uddin

doi:10.1039/d3ra03838f

Cited by 8 publications

(1 citation statement)

References 33 publications

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“…It has also been reported that the photocatalytic performance of direct band gap materials can be improved through band gap modification which includes doping and defect engineering [8]. Itas et al, (2023) studied the photocatalytic efficiency of B-doped boron nitride nanotubes (BNNTs) using density functional theory [9]. Results revealed that B impurities could narrow the wide band gap of BNNT to the photocatalytic range of 2.3-2.8 eV.…”

Section: Introductionmentioning

confidence: 99%

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

Saadu Itas,

Danmadami,

Razali

et al. 2023

Phys. Scr.

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This work investigated the potential of the silicon-doped magnesium oxide nanotubes (Si: MgONT) to serve as a photocatalyst for the treatment of pollutants. The analysis of the photocatalytic properties of the Si: MgONT was carried out based on considering structural, electronic and optical properties at Si concentrations of 3.12% and 6.25%, respectively. We performed ground state analysis and ionic interactions using density functional theory (DFT) via quantum ESPRESSO and Yambo codes. The results of structural property analysis showed that pristine single-walled magnesium oxide nanotubes (SWMgONT) were stable to the introduction of Si impurities at a concentration of up to 6.25%. The highest binding energy value of −288.66 eV for 3.12% Si-doped SWMgONT showed that photons can be bound more strongly in this system than for 6.25% Si-doped and pure SWMgONT. 3.12% Si-doped SWMgONT exhibited indirect band gaps of 2.36 eV, which is well above the standard overpotential for pollutant degradation, while 6.25% SWMgONT had no bandgap. Analysis of the optical absorption spectra showed that 3.12% SWMgONT absorbs light very well in the visible region and reflects it in the IR region, while pristine and 6.25% MgONT showed poor light absorption in the visible region. On this basis, this work recommended 3.12% Si-doped SWMgONT semiconductor as a better material for dye degradation, CO2 reduction and hydrogen evolution.

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Section: Introductionmentioning

confidence: 99%

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

Saadu Itas,

Danmadami,

Razali

et al. 2023

Phys. Scr.

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New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

Itas,

Suleiman,

Ndikilar

et al. 2023

J Comput Electron

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DFT Studies on the Effects of C Vacancy on the CO2 Capture Mechanism of Silicon Carbide Nanotubes Photocatalyst (Si12C12-X; X = 1; 2)

Itas,

Razali,

Tata

et al. 2023

Silicon

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The potentials of boron-doped (nitrogen deficient) and nitrogen-doped (boron deficient) BNNT photocatalysts for decontamination of pollutants from water bodies

Abstract: This work investigates the structural, elastic, electronic, and photoabsorption properties of boron- (N-deficient) and nitrogen- (B-deficient) doped single-walled boron nitride nanotube (SWBNNT) for photocatalytic applications for the first time.

Cited by 8 publications

References 33 publications

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

DFT Studies on the Effects of C Vacancy on the CO2 Capture Mechanism of Silicon Carbide Nanotubes Photocatalyst (Si12C12-X; X = 1; 2)

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