Fabrication Of Novel Metal-Free Phosphorous Doped Boron Nitride As UV. Active Photo-Catalyst

Iranian Journal of Catalysis

مقاله 8، دوره 11، شماره 4، اسفند 2021، صفحه 405-416   

نوع مقاله: Articles

نویسندگان

Shinwar A. Idrees^{* 1}؛ Lazgin A. Jamil¹؛ Khalid M. Omer²

¹Department of Chemistry, Faculty of Science, University of Zakho, Kurdistan Region, Iraq

²Department of Chemistry, Faculty of Science, University of Sulaimani, Kurdistan Region, Iraq

چکیده

The goal of this research is to create nanostructured metal free phosphorous doped Boron nitride (P-BN) and phosphorous-carbon co-doped Boron nitride (CP-BN) that serve as photocatalysts when exposed to UV light. P-NPs were well diffused in aqueous solution. The nanostructured materials were characterized using XRD, SEM-EDX, and UV-Vis spectrophotometry. Based on the characterization results, phosphorous atoms were doped in the crystal structure of BN. The experimental data and theoretical calculations were used to measure the band gap energy, which was determined to be around 4.2 eV in the experimental case; for this purpose, both Tauc and Kubelka-Munk equations were utilized. Thus, photocatalysis degradation is limited to UV region. To examine the degradation effectiveness of photo-catalysts, toluidine blue (TB) was utilized; it was found that the basic medium was the best for degradation; 16% and 8% of TB were eliminated with CP-BN and P-BN, respectively after one hour degradation. Scavengers such as IPA, Na₂C₂O₄, KBrO₃, and ascorbic acid were added to trapping experiments to demonstrate the correct potential energy gap in valance and conduction bands and possible photocatalytic mechanism. Data from trapping experiments show that both the hydroxyl radical and super oxide are responsible for degradation, but electron and hole at valance and conduction bands were of low efficiency because of quick recombination. As regards computational study, the crystal and electronic structures of the P-BN and CP-BN have been studied. The lattice parameters were calculated with the Perdew-Burke-Ernzerhof (PBE), and the bandgaps (Eg) were calculated with the (PBE) as (non-local) instead of local (non-local functional generalized gradient approximations) (GAA). In addition, hybrid functional was also applied including (Becke-3 Parameter-Lee-Yang-Parr) B3LYP and (Heyd–Scuseria–Ernzerhof) exchange–correlation functional HSE06. Hybrid functional B3LYP provided better results and closer to the experimental data of the P-BN and CP-BN compound.

کلیدواژه‌ها

Phosphorous doped boron nitride؛ Scavengers trapping experiment؛ Photo-catalysts and Photo degradation

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