کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5148371 | 1497369 | 2017 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO2: A DFT + U study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic and optical properties of Fe or/and Ni (co)doped anatase and rutile TiO2 were investigated using the spin-polarized density functional theory. Our calculated results indicate that the synergistic effect of (Fe + Ni) codoping can lead to a band gap narrowing and the hybridized states of Fe 3d and Ni 3d appearing in the forbidden gap, which enhances greatly the optical absorption of TiO2 nanomaterials from the ultraviolet-light to the infrared-light region and reduces the recombination of photogenerated electron-hole pairs. In particular, (Fe + Ni) codoping can improve greatly the infrared-light absorption of TiO2 nanomaterials. Furthermore, the researches of electronegativity show that (Fe + Ni)-codoped TiO2 system has a stronger redox power for hydrogen generation by photocatalytic water splitting compared with pure, Fe-doped, and Ni-doped TiO2 systems. These results lead to an outstanding solar energy photocatalytic water splitting for hydrogen generation in (Fe + Ni)-codoped TiO2 photocatalyst.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 8, 23 February 2017, Pages 4966-4976
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 8, 23 February 2017, Pages 4966-4976
نویسندگان
Yanming Lin, Zhenyi Jiang, Chaoyuan Zhu, Ruiqin Zhang, Xiaoyun Hu, Xiaodong Zhang, Haiyan Zhu, Sheng Hsien Lin,