کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5422185 | 1507901 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption of Ni, Pd, Pt, Cu, Ag and Au on the Fe3O4(111) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Adsorption of Ni, Pd, Pt, Cu, Ag and Au on the Fe3O4(111) surface Adsorption of Ni, Pd, Pt, Cu, Ag and Au on the Fe3O4(111) surface](/preview/png/5422185.png)
چکیده انگلیسی
The interaction of Group 10 and 11 transition metals with the magnetite (111) surface has been investigated using the GGA + U density functional theory and periodic slab surface models. It was found that these transition metals adsorb stronger on an oxygen-terminated magnetite (111) surface than on an iron-terminated surface. On an oxygen-terminated surface, the adsorption strength is in the order of Ni > Pt ~ Cu > Pd > Ag ~ Au. In contrast, the order on an iron-terminated surface is Ni > Pt ~ Cu > Au > Pd ~ Ag. The adsorption strength was found to correlate well with the average lengths of metal-oxygen bonds. The magnetite (111) surfaces largely modify the electronic structures of the transition metals. Compared to their density of states in bulk structures, the atomically adsorbed transition metals have narrower d bands, and their d-band centers are closer to the Fermi levels. This implies the higher activities of the atomically adsorbed transition metals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 628, October 2014, Pages 141-147
Journal: Surface Science - Volume 628, October 2014, Pages 141-147
نویسندگان
Xiaohu Yu, Xinxin Tian, Shengguang Wang,