کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7831933 | 1503280 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-Principle Calculations of the Adsorption, Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
First-principle pseudopotential plane wave calculations and the Nudged Elastic Band method based on density functional theory (DFT) have been used in this article to study the dissociation of molecular hydrogen on a Mg(0001) surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate. First, the dissociation pathway of H2 and the relative barrier were investigated. It was shown that physical adsorption rather than chemisorption of molecular hydrogen was observed in the calculation of the dissociation process of molecular hydrogen. Also, the diffusion process of atomic hydrogen on Mg(0001) was presented. The surface effect, which affected the diffusion of hydrogen obviously, was observed. Finally, comparing the values of the activation energies for the steps of dissociation, diffusion, and desorption, our calculation further showed that the dissociation of H2 and the desorption of hydride were the rate-limiting steps.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Physico-Chimica Sinica - Volume 24, Issue 1, January 2008, Pages 55-60
Journal: Acta Physico-Chimica Sinica - Volume 24, Issue 1, January 2008, Pages 55-60
نویسندگان
Guangxin Wu, Jieyu Zhang, Yongquan Wu, Qian Li, Kuochih Chou, Xinhua Bao,