ZnO particles doped with 0 mol%-5 mol% Cd dopant were successfully synthesized by a precipitation method.The as-synthesized products were characterized by thermogravimetric analysis(TGA),differential scanning calorime...ZnO particles doped with 0 mol%-5 mol% Cd dopant were successfully synthesized by a precipitation method.The as-synthesized products were characterized by thermogravimetric analysis(TGA),differential scanning calorimetry(DSC),X-ray diffraction(XRD),photoluminescence(PL) spectroscopy,Raman spectroscopy,scanning electron microscopy(SEM) coupled with an energydispersive X-ray(EDX) spectroscopy and transmission electron microscopy(TEM).The precursors showed weight loss at 35-700℃ caused by phase transformation and evaporation processes.The as-synthesized products were specified as hexagonal wurtzite ZnO.The crystallite size of ZnO samples doped with 0 mol%-5 mol% Cd gradually increased with the increase in Cd content.The photocatalytic activities of 0 mol%-5 mol% Cd-doped ZnO samples were evaluated through photodecolorization of methylene blue(MB) under ultraviolet(UV) radiation.In this research,ZnO doped with 3 mol% Cd shows the best photocatalytic activity in degrading of MB molecules as much as 89% within 240 min.展开更多
采用基于密度泛函理论的第一性原理计算方法,对掺Fe和(或)Cd的闪锌矿型Zn S的电子结构进行了计算。计算结果表明,纯闪锌矿的禁带宽度为2.85 e V;掺Fe浓度为3.125%的闪锌矿禁带宽度为2.58 e V,且Fe的3d和S的3p轨道杂化在禁带中引入了两...采用基于密度泛函理论的第一性原理计算方法,对掺Fe和(或)Cd的闪锌矿型Zn S的电子结构进行了计算。计算结果表明,纯闪锌矿的禁带宽度为2.85 e V;掺Fe浓度为3.125%的闪锌矿禁带宽度为2.58 e V,且Fe的3d和S的3p轨道杂化在禁带中引入了两条杂质能级;随着掺Fe量的增加,杂质能级的宽度和峰高也随之增大;掺Cd闪锌矿的禁带宽度为2.68 e V,并在下价带底引入一条杂质能级;Fe/Cd共掺杂的闪锌矿禁带宽度为2.49 e V,在禁带中出现的两条施主杂质能级可提高闪锌矿的可见光响应及催化能力。计算结果为深入探讨天然闪锌矿的可见光催化机制提供了理论支持。展开更多
基金financially supported by the Chiang Mai University Research Fundthe administration of Materials Science Research Center,Faculty of Science,Chiang Mai University,Thailand。
文摘ZnO particles doped with 0 mol%-5 mol% Cd dopant were successfully synthesized by a precipitation method.The as-synthesized products were characterized by thermogravimetric analysis(TGA),differential scanning calorimetry(DSC),X-ray diffraction(XRD),photoluminescence(PL) spectroscopy,Raman spectroscopy,scanning electron microscopy(SEM) coupled with an energydispersive X-ray(EDX) spectroscopy and transmission electron microscopy(TEM).The precursors showed weight loss at 35-700℃ caused by phase transformation and evaporation processes.The as-synthesized products were specified as hexagonal wurtzite ZnO.The crystallite size of ZnO samples doped with 0 mol%-5 mol% Cd gradually increased with the increase in Cd content.The photocatalytic activities of 0 mol%-5 mol% Cd-doped ZnO samples were evaluated through photodecolorization of methylene blue(MB) under ultraviolet(UV) radiation.In this research,ZnO doped with 3 mol% Cd shows the best photocatalytic activity in degrading of MB molecules as much as 89% within 240 min.
基金this project was financially supprted by the Chinesc.Academy of Sciences(CAS),P.R.China,CAS-Croucher Funding Schemne for Joint LaboratoriesChina Posdoctoral.Science Foundation(No.2004035111).
文摘采用基于密度泛函理论的第一性原理计算方法,对掺Fe和(或)Cd的闪锌矿型Zn S的电子结构进行了计算。计算结果表明,纯闪锌矿的禁带宽度为2.85 e V;掺Fe浓度为3.125%的闪锌矿禁带宽度为2.58 e V,且Fe的3d和S的3p轨道杂化在禁带中引入了两条杂质能级;随着掺Fe量的增加,杂质能级的宽度和峰高也随之增大;掺Cd闪锌矿的禁带宽度为2.68 e V,并在下价带底引入一条杂质能级;Fe/Cd共掺杂的闪锌矿禁带宽度为2.49 e V,在禁带中出现的两条施主杂质能级可提高闪锌矿的可见光响应及催化能力。计算结果为深入探讨天然闪锌矿的可见光催化机制提供了理论支持。
