کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5353378 1503672 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Fluorine interaction with defects on graphite surface by a first-principles study
ترجمه فارسی عنوان
تعامل فلور با نقص در سطح گرافیت توسط یک مطالعه اولیه
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
The interaction between fluorine atom and graphite surface has been investigated in the framework of density functional theory. Due to the consideration of molten salt reactor system, only carbon adatoms and vacancies are chemical reactive for fluorine atoms. Fluorine adsorption on carbon adatom will enhance the mobility of carbon adatom. Carbon adatom can also be removed easily from graphite surface in form of CF2 molecule, explaining the formation mechanism of CF2 molecule in previous experiment. For the interaction between fluorine and vacancy, we find that fluorine atoms which adsorb at vacancy can hardly escape. Both pristine surface and vacancy are impossible for fluorine to penetrate due to the high penetration barrier. We believe our result is helpful to understand the compatibility between graphite and fluorine molten salt in molten salt reactor system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 292, 15 February 2014, Pages 488-493
نویسندگان
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