کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6679451 | 1427927 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Embedded-ring migration on graphene zigzag edge
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
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چکیده انگلیسی
Reaction pathways are presented for hydrogen-mediated isomerization of a zigzag graphene edge containing a five-member carbon ring surrounded by six-member rings. A new reaction sequence in which this embedded five-member ring moves, or migrates, through the edge has been identified. The elementary steps of the pathways were analyzed using density functional theory (DFT). Rate coefficients were obtained by classical transition state theory utilizing the DFT energies, frequencies, and geometries. The results indicate that this new reaction sequence is competitive with the other important zigzag edge reactions allowing embedded five-member rings to move freely within a zigzag edge. The embedded rings have slight thermodynamic preference for the interior of the edge over the corner for large substrates.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Proceedings of the Combustion Institute - Volume 32, Issue 1, 2009, Pages 577-583
Journal: Proceedings of the Combustion Institute - Volume 32, Issue 1, 2009, Pages 577-583
نویسندگان
Russell Whitesides, Dominik Domin, Romelia Salomón-Ferrer, William A. Jr., Michael Frenklach,