کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377150 | 1504336 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(1Â 1Â 1)2Â ÃÂ 2 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: First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(1Â 1Â 1)2Â ÃÂ 2 surface First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(1Â 1Â 1)2Â ÃÂ 2 surface](/preview/png/5377150.png)
چکیده انگلیسی
Periodic, self-consistent, density functional theory (GGA-PW91) calculations are performed for hydrogen and carbon monoxide coadsorption on Ni(1Â 1Â 1). It was found that the hollow sites are energetically preferred in pure H/CO adsorption system. In the co-adsorbed phase, the best-fit geometry is that CO molecule sits in hcp hollow and hydrogen atom occupies fcc site. The adsorption states and the optimized geometries are found to be in excellent agreement with experimental results. In coadsorption system, the calculations show a blue shift of 36Â cmâ1 relative to the pure CO adsorption phase for the CO stretching frequency. The calculated Ni-C stretching frequency shift directions in Ni(1Â 1Â 1) and Ni(1Â 0Â 0) are reversed. The Density of State (DOS) analysis has shown that there is charge redistribution in coadsorption system upon hydrogen adsorption on the CO/Ni(1Â 1Â 1) surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 323, Issues 2â3, 21 April 2006, Pages 334-340
Journal: Chemical Physics - Volume 323, Issues 2â3, 21 April 2006, Pages 334-340
نویسندگان
L. Xu, H.Y. Xiao, X.T. Zu,