کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5364108 | 1388311 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Evaluation for the configurational and electronic state of SO3 adsorbed on Pt 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: Evaluation for the configurational and electronic state of SO3 adsorbed on Pt surface Evaluation for the configurational and electronic state of SO3 adsorbed on Pt surface](/preview/png/5364108.png)
چکیده انگلیسی
We evaluate the adsorption of SO3 molecule on the Pt (1Â 1Â 1) surface using the first-principles calculations by a slab model with a periodic boundary condition. We find that there are four stable adsorption configurations on the Pt surface, where SO3 molecules are adsorbed above the three-fold fcc and hcp sites. In two of these configurations, S and two O atoms are bound to the Pt atoms, and in two other of them, all the three O atoms are bound to Pt surface atoms. Besides, it is found that molecular orbitals of SO3 and those of Pt surface are hybridized in the active metal d-bands region, that the localized molecular orbitals in SO3 are stabilized, and that the charge is transferred from Pt to S 3p by SO3 adsorption on Pt surface though the other interaction of S and O (bound to Pt) component with Pt is little. In addition, the bond between S and O bound to Pt become weak by SO3 adsorption on Pt surface because the charge polarization to O-Pt bond weakens the bond between S and O bound to Pt. This interaction is assumed to encourage the breakage of S-O bond.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 256, Issue 3, 15 November 2009, Pages 862-869
Journal: Applied Surface Science - Volume 256, Issue 3, 15 November 2009, Pages 862-869
نویسندگان
Chikashi Suzuki, Yoichi Yamada, Toshio Nakagiri,