کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1592641 1002668 2012 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen migration on the C60 fullerene
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Hydrogen migration on the C60 fullerene
چکیده انگلیسی

We investigate the migration barriers, transition states, and optimum migration paths of hydrogen on the C60 fullerene using the ab initio density functional theory. Calculated energy barriers tend to be higher for non-local exchange-correlation functionals. We find that the migration between adsorption sites with the same energy has high migration barriers, and thus the initial stages of the H nucleation requires desorption–adsorption cycles. The migration barrier is reduced near another H adsorbate. The migration may be involved more in the later stages of the regio-selective hydrogenation of C60. We find that the migration barriers are reduced by the presence of hydrogen sources, and the hydrogenating agents in the environment are required in order to reach the regio-selective hydrogenation of the C60 fullerene.


► We investigate migration of hydrogen on the C60 fullerene by DFT.
► Migration barriers between adsorption sites with the same energy are high.
► The migration barrier is reduced near another H adsorbate.
► The hydrogenating agents in the environment reduce migration barriers.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 152, Issue 16, August 2012, Pages 1522–1525
نویسندگان
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