کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5424761 | 1395835 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present a database of 24 Ã 24 segregation energies of single transition metal impurities in low-index surfaces of transition metal hosts, calculated using the localized self-consistent Green's function (LSGF) method, in combination with the atomic sphere approximation including a multipole correction to the electrostatic potential and energy. The surface energies of {100} facets for fcc and bcc transition metals, and the more stable of the two {101¯0} facets of hcp transition metals are also calculated and compared with available theoretical results. Insights derived should be useful for determining the nature of active sites in a variety of catalytic reactions employing bimetallic catalysts.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 1, 1 January 2009, Pages 91-96
Journal: Surface Science - Volume 603, Issue 1, 1 January 2009, Pages 91-96
نویسندگان
Anand Udaykumar Nilekar, Andrei V. Ruban, Manos Mavrikakis,