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        DFT study of the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) on vacancy-defected graphene doped with Mn and Fe

        Qingxiao Zhou,Yongliang Yong,Weiwei Ju,Xiangying Su,Xiaohong Li,Chaoyang Wang,Zhibing Fu 한국물리학회 2018 Current Applied Physics Vol.18 No.1

        Dioxins are highly toxic to humans and environment, and developing the effective methods to control and detect the organic pollutant is particular important. Here we performed a density functional theory (DFT) study on the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) molecules on the modified graphene substrates. The results indicated that the introducing of vacancy-defect and dopants (Mn and Fe) significantly improves the sensitivity toward TCDF molecules. The impurity played a crucial role for interacting with TCDF molecules. Furthermore, the adsorption of TCDF induced band-gap open in defected graphene substrates, which could be seen as electric signal to detect TCDF pollutant. The present study is expected to be useful to explore effective materials to detect and remove dioxin pollutants based on graphene.

      • Photoluminescent properties of Ce<sup>3+</sup> in compounds Ba<sub>2</sub>Ln(BO<sub>3</sub>)<sub>2</sub>Cl (Ln = Gd and Y)

        Jing, Heng,Guo, Chongfeng,Zhang, Gongguo,Su, Xiangying,Yang, Zheng,Jeong, Jung Hyun The Royal Society of Chemistry 2012 Journal of materials chemistry Vol.22 No.27

        <P>Ce<SUP>3+</SUP>-doped Ba<SUB>2</SUB>Ln(BO<SUB>3</SUB>)<SUB>2</SUB>Cl (Ln = Gd, Y) phosphors were synthesized through a conventional high-temperature solid state method in CO atmosphere. Structural and spectroscopic characterizations of the samples have been performed by X-ray diffraction and photoluminescence spectra measurements. The phosphors can be efficiently excited by near ultraviolet (n-UV) light resulting in blue emission. The optimal Ce<SUP>3+</SUP> dopant concentrations in both compounds were determined, and the concentration quenching mechanisms were also discussed. The photoluminescence excitation (PLE) and emission (PL) spectra, and decay curves at liquid helium temperature were measured to analyze the crystallographic occupancy sites of Ce<SUP>3+</SUP> in the Ba<SUB>2</SUB>Ln(BO<SUB>3</SUB>)<SUB>2</SUB>Cl (Ln = Gd, Y) hosts. The thermal stabilities of the phosphors Ba<SUB>2</SUB>Ln(BO<SUB>3</SUB>)<SUB>2</SUB>Cl:Ce<SUP>3+</SUP> (Ln = Gd, Y) were studied using the dependence of the luminescence intensities on temperature (300–500 K), and their luminescence quenching temperatures and thermal activation energies were also determined. The results indicate that the phosphor Ba<SUB>2</SUB>Gd(BO<SUB>3</SUB>)<SUB>2</SUB>Cl:Ce<SUP>3+</SUP> offers excellent optical properties as a potential blue-emitting phosphor candidate for n-UV LEDs, such as a higher thermal stability and a stronger luminescence intensity, than those of the phosphor Ba<SUB>2</SUB>Y(BO<SUB>3</SUB>)<SUB>2</SUB>Cl:Ce<SUP>3+</SUP>.</P> <P>Graphic Abstract</P><P>Ce<SUP>3+</SUP>-doped Ba<SUB>2</SUB>Ln(BO<SUB>3</SUB>)<SUB>2</SUB>Cl (Ln = Gd, Y) phosphors were synthesized through a conventional high-temperature solid state method in CO atmosphere. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c2jm32761a'> </P>

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