کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8148188 1524158 2018 23 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT study of the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) on vacancy-defected graphene doped with Mn and Fe
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
DFT study of the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) on vacancy-defected graphene doped with Mn and Fe
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Applied Physics - Volume 18, Issue 1, January 2018, Pages 61-67
نویسندگان
, , , , , , ,