Please use this identifier to cite or link to this item: http://dspace.aiub.edu:8080/jspui/handle/123456789/1183
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dc.contributor.authorItas, Yahaya Saadu-
dc.contributor.authorIsah, Kamaluddeen Abubakar-
dc.contributor.authorNuhu, Awwal Hussain-
dc.contributor.authorRazali, Razif-
dc.contributor.authorTata, Salisu-
dc.contributor.authorK. A, Naseer-
dc.contributor.authorIdris, Abubakr M-
dc.contributor.authorUllah, Md. Habib-
dc.contributor.authorKhandaker, Mayeen Uddin-
dc.date.accessioned2023-09-21T07:01:56Z-
dc.date.available2023-09-21T07:01:56Z-
dc.date.issued2023-08-
dc.identifier.citation1en_US
dc.identifier.urihttp://dspace.aiub.edu:8080/jspui/handle/123456789/1183-
dc.description.abstractThis 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. All calculations of the optimized systems were performed with DFT quantum simulation codes. The results of the structural analysis showed that SWBNNT is stable to both B and N dopants. It was also observed that the photodecomposition activity of the B-doped nanotube improved significantly under the condition of slight compressive stress, while it decreased for the N-doped nanotube. Therefore, N-doped SWBNNT showed poor performance under external pressure. Both B and N-doped systems could narrow the wide band gap of SWBNNT to the photocatalytic region below 3 eV, therefore this material can be used as photocatalysts in water splitting for hydrogen evolution, dye degradation, wastewater treatment, etc. Analysis of the optical properties revealed that B-doped SWBNNT absorbs more photons in the visible range than the N-doped SWBNNT and can therefore be considered as a more efficient photocatalyst. In addition, it was found that all doped nanotubes are anisotropic since the absorption in one direction of nanotube axes is worse than the other.en_US
dc.description.sponsorshipThe authors acknowledge Bauchi State University, Gadau and Tertiary Education Trust Fund and other institutions who facilitated this through various means including the provision of research tools. The authors extend their appreciation to the Deanship of Scientic Research at King Khalid University for funding this work through a small group Research Project under grant number RGP1/120/44en_US
dc.language.isoenen_US
dc.publisherThe Royal Society of Chemistryen_US
dc.subjectBoron-doped, Nitrogen-doped, Single-walled boron nitride nanotube, DFTen_US
dc.titleThe potentials of boron-doped (nitrogen deficient) and nitrogen-doped (boron deficient) BNNT photocatalysts for decontamination of pollutants from water bodiesen_US
dc.typeArticleen_US
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