کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1419636 986052 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Dissociative adsorption of small molecules at vacancies on the graphite (0 0 0 1) surface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی (عمومی)
پیش نمایش صفحه اول مقاله
Dissociative adsorption of small molecules at vacancies on the graphite (0 0 0 1) surface
چکیده انگلیسی

The adsorption of molecular and atomic hydrogen as well as other molecules in the atmosphere on vacancies in the (0 0 0 1) graphite surface are investigated using density functional theory. Atomic hydrogen adsorbs with energies ranging from 4.7 to 2.3 eV. The validity of the model is confirmed by the good agreement between calculated vibrational spectra and those of high-resolution electron energy loss spectroscopy. It is shown that molecular hydrogen dissociates with a barrier of 1.1 eV on this model system. Water and oxygen also dissociate with respective barriers of 1.6 and 0.2 eV. Carbon dioxide and nitrogen have no interaction with the defect whereas carbon monoxide is incorporated into the vacancy with an activation energy of 1.5 eV. A comparison is made with the reactivity of graphene edges, both zigzag and armchair.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Carbon - Volume 44, Issue 15, December 2006, Pages 3320–3327
نویسندگان
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