کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1867459 1530621 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Dissociation of methane on the surface of charged defective carbon nanotubes
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
Dissociation of methane on the surface of charged defective carbon nanotubes
چکیده انگلیسی

Based on the framework of density functional theory (CASTEP and DMOL3 codes), we simulate the dissociation of methane (CH4) molecule on the surface of charged defective carbon nanotubes (CNTs). The results display that a charged CNT with carbon (C) and molybdenum (Mo) dopants can effectively dissociate CH4 molecule, and the adsorption strength of H and CH3 can be controlled by the injected negative charges. Moreover, the barrier between the transition state (TS) and the reactant is 0.1014 eV, and a single imaginary frequency of −0.3 cm−1−0.3 cm−1 is found for the transition state structure.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 374, Issues 13–14, 29 March 2010, Pages 1534–1538
نویسندگان
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