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請使用永久網址來引用或連結此文件:
https://irlib.pccu.edu.tw/handle/987654321/24098
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| 題名: | Computational Investigation on Adsorption and Dissociation of the NH3 Molecule on the Fe(111) Surface |
| 作者: | Lin, RJ (Lin, Ren-Jie)
Li, FY (Li, Feng-Yi)
Chen, HL (Chen, Hui-Lung) |
| 貢獻者: | Dept Chem |
| 關鍵詞: | DENSITY-FUNCTIONAL THEORY
FUEL-CELL APPLICATIONS
GENERALIZED GRADIENT APPROXIMATION;TOTAL-ENERGY CALCULATIONS
SINGLE-CRYSTAL SURFACES
AUGMENTED-WAVE METHOD
AMMONIA-SYNTHESIS
ULTRASOFT PSEUDOPOTENTIALS
HYDROGEN-PRODUCTION
BASIS-SET |
| 日期: | 2011-01-20 |
| 上傳時間: | 2013-01-30 14:04:22 (UTC+8) |
| 摘要: | Our calculations with spin-polarized density functional theory were carried out to characterize the adsorption and dissociation of the NH3 molecule on the Fe(111) surface. The molecular structures and adsorbate/substrate interaction energies of NH3/Fe(111), NH2/Fe(111), NH/Fe(111), N/Fe(111), and H/Fe(111) configurations were predicted. In these calculations, four adsorption sites, such as top (T), bridge (B), 3-fold-shallow (S), and 3-fold-deep (D) sites, of the Fe(111) surface, were considered. It was shown that the barriers for the stepwise NH3 dissociation reaction, NH3(g) -> N-(a) + 3H((a)), are 28.32 kcal/mol (for H2N-H bond activation), 28.49 kcal/mol (for HN-H bond activation), and 25.34 kcal/mol (for N-H bond activation), and the entire process is 20.08 kcal/mol exothermic. To gain insight into the catalytic activity of the Fe(111) surface for the dehydrogenation of NH3, the interaction nature between adsorbate and substrate is also analyzed by the detailed electronic analysis. |
| 關聯: | JOURNAL OF PHYSICAL CHEMISTRY C 卷: 115 期: 2 頁數: 521-528 |
| 顯示於類別: | [化學系所] 期刊論文
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