کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
38796 45791 2016 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Design of visible light responsive photocatalysts for selective reduction of chlorinated organic compounds in water
ترجمه فارسی عنوان
طراحی فتوکاتالیست های پاسخ دهنده نور مرئی برای کاهش انتخاب ترکیبات آلی کلر در آب
کلمات کلیدی
نظریه اصل اول، تئوری کاربردی تراکم، فوتوکاتالیست، کاهش فوتوکاتالیستی، آلاینده های آلی کلرینگ
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
چکیده انگلیسی


• DFT calculation was performed for β-Bi2O3 photocatalyst modified with 32 elements.
• Photocatalysts good at COCs reduction were designed by theoretical calculation.
• Periodic change of photocatalyst feature is from the periodicity of doped elements.

Periodic density functional theory (DFT) calculations were performed for β-Bi2O3 photocatalyst that was modified with 32 elements. Our focus was to design visible light responsive photocatalysts for selective reduction of chlorinated organic compounds (COCs) in water. The wanted photocatalysts should have (1) a moderate adsorption potential for COCs; (2) a wide adsorption spectrum for harvesting visible light; and (3) a reduction potential enough to destroy COCs. Based on these assumptions, a combined grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation study was used to investigate the adsorption and diffusion behaviors of COCs in 32 modified β-Bi2O3; a Becke-three-parameter-Lee-Yand-Par (B3LYP) DFT method was used to calculate the energy band structures and redox potentials of different modified β-Bi2O3. Sequentially, these modified β-Bi2O3 were synthesized by solvothermal method, and the photo-reactivity of them were quantified in terms of the conduction band (CB) electron reduction using pentachlorophenol (PCP), trichloroethylene (TCE), and γ-hexachlorocyclohexane (HCH) as model COCs. The results demonstrated that the adsorption, photoabsorption, and photo-reactivity of modified β-Bi2O3 appear to be a complex function of the periodicity of 32 doped elements, which can be explained by the structural changes on the crystalline form and energy band structure. Based on this principle, a series of competent photocatalysts were believed to be efficient on the reduction of COCs. We designed and synthesized: (1) Ti-β-Bi2O3 photocatalyst that performed best on reduction of PCP (37.2 μmol L−1) with apparent quantum yield (ΦPCP) of 1.20%; (2) Sr-β-Bi2O3 photocatalyst for TCE (76.2 μmol L−1) reduction (ΦTCE 1.03%); and, (3) Zr-β-Bi2O3 photocatalyst for HCH (27.5 μmol L−1) reduction (ΦHCH 0.67%).

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Catalysis A: General - Volume 521, 5 July 2016, Pages 90–95
نویسندگان
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