کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5347164 1503545 2018 22 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO2 polymorphs and H-titanate ultrathin sheets for DSSC application
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO2 polymorphs and H-titanate ultrathin sheets for DSSC application
چکیده انگلیسی
The structural and electronic properties of several TiO2 polymorphs and hydrogen titanate surfaces are modeled and studied by density functional theory (DFT). By implementing the Hubbard parameter “U” in our calculations more realistic results of electronic properties are obtained, paying with a small deviation in geometric optimization. Lattice parameters difference is found to be less than 6.2%, as well as some changes in surface energy are found, but the reactivity tendency of surfaces is maintained. Calculated work function is less energetic for faces (001) for anatase, (101) for rutile and (001) for TiO2-B.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 428, 15 January 2018, Pages 118-123
نویسندگان
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