کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5435344 1509346 2017 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical insights on the reaction pathways of the oxygen reduction reaction on yttrium doped graphene as a catalyst in fuel cells
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد بیومتریال
پیش نمایش صفحه اول مقاله
Theoretical insights on the reaction pathways of the oxygen reduction reaction on yttrium doped graphene as a catalyst in fuel cells
چکیده انگلیسی


- Y-N4 doped graphene is stable thermodynamically.
- ORR is a four-electron process.
- The most favorable pathway is the OOH hydrogenation to form OH + OH with energy barrier of 1.09 eV.

The pyrolyzed transition metal and nitrogen-derived carbon are recently proposed as promising candidates in substituting Pt catalyst for oxygen reduction reaction (ORR) in the fuel cells. In this study, the active sites and reaction pathways for ORR on Y-N4 doped graphene are investigated theoretically. The ORR elementary reactions could take place within a small region around the Y-N4 moiety and its adjacent eight carbon atoms. ORR is a four electron process. The kinetically most favorable pathway is the OOH hydrogenation into OH + OH species, in which the formation of the second H2O is the rate-determining step with an energy barrier of 1.09 eV. The free energy change is discussed on different electrode potentials.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Synthetic Metals - Volume 232, October 2017, Pages 131-137
نویسندگان
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