کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1281043 | 1497615 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies](/preview/png/1281043.png)
چکیده انگلیسی
First-principles calculations were performed to investigate hydrogen dissociation and subsequent diffusion over both clean and Ti-doped Al(111) surfaces. The calculations show that it is energetically favorable to dope the surface or subsurface layer of Al(111) with Ti atom. Through calculations on the detailed process associated with hydrogen dissociation and diffusion, we found that Ti doping will decrease the hydrogen dissociation barrier by about 0.6 eV. Additionally, the mobility of hydrogen atoms on surface will be easier if Ti atom is placed in subsurface layer instead of top surface layer. The present results further contribute towards understanding the improved kinetics observed in recycling of hydrogen in Ti-doped NaAlH4.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 35, Issue 2, January 2010, Pages 609–613
Journal: International Journal of Hydrogen Energy - Volume 35, Issue 2, January 2010, Pages 609–613
نویسندگان
Jianchuan Wang, Yong Du, Yi Kong, Honghui Xu, Chao Jiang, Yifang Ouyang, Lixian Sun,