کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5362697 | 1388291 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spatial and electronic structure of the Ni3P surface
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
To understand the catalytic effect in the Ni-Ni3P for the growth of carbon nanostructures, the structural and electronic properties of Ni3P surface are calculated from first-principles calculations. The calculated surface energies for the (0Â 0Â 1)-Ni4P4-terminated surface, the (0Â 0Â 1)-Ni8-terminated surface, and the (1Â 1Â 0)-Ni8-terminated surface show that the (0Â 0Â 1)-Ni4P4-terminated surface is energetically more stable within the allowed range of the chemical potential of P. Through the analysis of the partial density of states of Ni and P atoms in surface and bulk states, respectively, it is further found that due to the bond contractions of the surface layer, the core-level shifts of P atoms in the (0Â 0Â 1)-Ni4P4-terminated surface make P atoms in the Ni3P particles act as a catalyst. Finally, the obtained results of the work function show that the (0Â 0Â 1)-Ni4P4-terminated surface has the largest work function when compared with the other two studied surfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 256, Issue 24, 1 October 2010, Pages 7692-7695
Journal: Applied Surface Science - Volume 256, Issue 24, 1 October 2010, Pages 7692-7695
نویسندگان
Liangcai Zhou, Yi Kong, Yong Du, Jiong Wang, Yichun Zhou,