کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1564254 999638 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A density functional theory study of CO adsorption on Pt–Au nanoparticles
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
A density functional theory study of CO adsorption on Pt–Au nanoparticles
چکیده انگلیسی

Structures and energetics of bimetallic Pt–Au clusters up to 13 atoms with different Pt/Au ratios have been studied using the density functional theory approach. Our results indicate that Pt and Au remain segregated in the nanoparticles. Furthermore, CO adsorption on these nanoparticles was calculated and compared with that on the surface of bulk Pt–Au alloy. The results showed that both Pt and Au sites of the particles exhibit significantly strong binding toward CO. Among all the sites explored, CO prefers Pt site that is adjacent to Au. These results were compared with CO adsorption on pure metal clusters as well as the surfaces of bulk metals.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 35, Issue 3, March 2006, Pages 247–253
نویسندگان
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