کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425828 1395867 2006 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Comparison of S, Pt, and Hf adsorption on NiAl(1 1 0)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Comparison of S, Pt, and Hf adsorption on NiAl(1 1 0)
چکیده انگلیسی

First-principles periodic slab density-functional theory (DFT) calculations with a plane-wave basis are used to predict the properties of S, Pt, and Hf adsorption on NiAl(1 1 0). Stable adsorption sites are identified, and adsorbate binding energies and structures are predicted. We find that while S adsorbs in a threefold site, the metals prefer to adsorb in the Ni-Ni twofold bridge site. The latter finding is consistent with scanning tunneling microscopy experiments for adsorption of various transition metals on NiAl(1 1 0) by Ho and coworkers. S is predicted to easily diffuse between threefold sites. We find that Pt and Hf both induce significant changes in the local surface structure, changing twofold bridge sites into fourfold coordination sites by drawing next-nearest-neighbor atoms nearly equidistant with the nearest-neighbor atoms. We find Pt favors interaction with Al slightly more than Ni, while Hf shows a particularly strong affinity for Ni compared to Al. We also predict that Hf may diffuse one-dimensionally along Ni rows with a barrier of ≈0.6 eV.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 10, 15 May 2006, Pages 2079-2090
نویسندگان
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