کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1277813 | 1497592 | 2011 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydrogen storage capacity of Ti substitution-doped pyracylene: Density functional theory investigations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
As candidates for hydrogen storage materials, Ti-doped pyracylenes, with a carbon atom replaced with a Ti atom, have been studied with density functional theory based method. Ti-doped pyracylene III with the Ti atom lying on a pentagon is the most stable isomer with substitutional energy of 4.73 eV/mol. Up to three H2 molecules can be adsorbed on to the Ti atom through charge transfer and partially chemisorptions due to the partially filled d orbitals and positive charges on Ti. Totally seven H2 molecules can be adsorbed on Ti-doped pyracylenes with mixture of chemo- and physisorption. Charge polarization induced electrostatic attraction is one of the major driving forces for physisorption.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 36, Issue 1, January 2011, Pages 606–615
Journal: International Journal of Hydrogen Energy - Volume 36, Issue 1, January 2011, Pages 606–615
نویسندگان
Sen Zhang, Xian-Zhen Meng, Li–Li Yu, Qi Dong, Wei Quan Tian,