کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417859 | 1506939 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Characterization of methanethiolate on some transition metals: A first-principle density functional theory study
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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: Characterization of methanethiolate on some transition metals: A first-principle density functional theory study Characterization of methanethiolate on some transition metals: A first-principle density functional theory study](/preview/png/5417859.png)
چکیده انگلیسی
A systematic theoretical study of CH3S adsorbed on the (1Â 1Â 1) surface of some transition metal surfaces (Pd, Pt, Rh, Ni) and on the Mo(1Â 0Â 0), Ru(0Â 0Â 0Â 1) surfaces is presented, and a consistent picture for some key physical properties determining the reactivity of metals appears. The calculated adsorption energies are quite in agreement with the experimental data as well as the previous theoretical calculation results. Importantly, our results showed that the CH3S adsorption energy on transition metal surfaces can be linearly correlated with the metal electronic properties such as d-band center, and the possible reason of difference in the adsorption bonding is suggested by analyzing the nature of chemisorption. Additionally, we have compared the adsorption energy difference between CH3O and CH3S.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 862, Issues 1â3, 15 August 2008, Pages 80-84
Journal: Journal of Molecular Structure: THEOCHEM - Volume 862, Issues 1â3, 15 August 2008, Pages 80-84
نویسندگان
Jiao Jiao, Shao-Yue Bu, Gui-Chang Wang, Xian-He Bu,