Academic Journal
Dissociative adsorption of molecules on graphene and silicene
| العنوان: | Dissociative adsorption of molecules on graphene and silicene |
|---|---|
| المؤلفون: | Hakan Gürel H., Özc¸elik V.O., Ciraci, S. |
| المصدر: | Journal of Physical Chemistry C |
| بيانات النشر: | American Chemical Society |
| سنة النشر: | 2014 |
| المجموعة: | Bilkent University: Institutional Repository |
| مصطلحات موضوعية: | Atoms, Dangling bonds, Defects, Dissociation, Energy barriers, Graphene, Vacancies, Chemical equations, Close proximity, Dissociative adsorption, Electronic and magnetic properties, Functionalized, High-energy barriers, Single vacancies, Vacancy Defects, Molecules |
| الوصف: | We study the interaction of H2, O2, CO, H2O, and OH molecules with the vacancy defects of graphene and silicene. Atoms around the bare vacancy reconstruct and specific chemically active sites are created. Although H2, O2 and CO remain intact on both pristine graphene and silicene, these molecules can dissociate when they are placed at the close proximity of these chemically active sites and nucleate centers for the hydrogenation and oxygenation. Saturation of the dangling bonds at the defect sites by constituent atoms of dissociated molecules gives rise to significant modification of electronic and magnetic properties. We analyzed the mechanism of the dissociation and revealed a concerted action of surrounding host atoms together with dissociated molecules to lower the energy barrier needed for dissociation. The dissociations of H2O and OH are hindered by high energy barriers. Our study suggests that graphene and silicene can be functionalized by creating meshes of single vacancy, where specifi c molecules can dissociate, and some other molecules can be pinned. (Chemical Equation Presented). © 2014 American Chemical Society. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 19327447 |
| Relation: | http://dx.doi.org/10.1021/jp509260c; http://hdl.handle.net/11693/26548 |
| DOI: | 10.1021/jp509260c |
| الاتاحة: | http://hdl.handle.net/11693/26548 https://doi.org/10.1021/jp509260c |
| رقم الانضمام: | edsbas.C0B17640 |
| قاعدة البيانات: | BASE |
| تدمد: | 19327447 |
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| DOI: | 10.1021/jp509260c |