کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5347354 | 1503547 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption and dissociation of H2S on Rh(100) surface by First-principle study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The adsorption and dissociation of H2S on Rh(100) surface have been investigated using self-consistent periodic density functional theory. The adsorption mechanisms on Rh(100) surface of H2S, HS, H and S were examined. It is found that H2S is weakly adsorbed on bridge, top and hollow sites with their adsorption energies of â0.98, â0.86 and â0.82Â eV, respectively. In contrast to H2S, HS is strongly chemisorbed on Rh(100) surface at hollow, top and bridge site with the adsorption energies of â4.33, â4.31 and â3.85Â eV, whereas S and H preferred to be absorbed at hollow site. By using climbing nudged elastic band method (CI-NEB), we found the four most feasible paths for H2S dissociation on Rh(100), with energy barriers of 0.19Â eV, 0.25Â eV, 44Â meV and 98 meV, respectively. The energy barrier to break the S-H bond of HS with H co-adsorption or without H co-adsorption was almost the same low. This study reveals that H2S decomposition on Rh(100) surface is a facile process both kinetically and thermodynamically.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 425, 15 December 2017, Pages 367-376
Journal: Applied Surface Science - Volume 425, 15 December 2017, Pages 367-376
نویسندگان
Tariq Usman, Hai-jun Luo, Yi Zhang, Xiang-ming Tao, Ming-qiu Tan,