کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
64068 | 48267 | 2013 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effects of hydroxyl group on H2 dissociation on graphene: A density functional theory study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H2 dissociation on graphene. Presence of the hydroxyl group makes the binding of H atom with graphene stronger, as the binding energy of H atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H2 dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H2 dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H2 dissociation on the hydroxyl-modified graphene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Energy Chemistry - Volume 22, Issue 3, May 2013, Pages 493–497
Journal: Journal of Energy Chemistry - Volume 22, Issue 3, May 2013, Pages 493–497
نویسندگان
Ning Wang, Likun Wang, Qinggang Tan, Yun-Xiang Pan,