文化大學機構典藏 CCUR:Item 987654321/30767
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    jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://irlib.pccu.edu.tw/handle/987654321/30767


    题名: Adsorption and Dehydrogenation Behaviors of the NH3 Molecule on the W(111) Surface: A First-Principles Study
    作者: Hsiao, Ming-Kai
    Wu, Sheng-Ke
    Chen, Hui-Lung
    贡献者: Dept Chem
    关键词: DENSITY-FUNCTIONAL THEORY
    GENERALIZED GRADIENT APPROXIMATION
    CATALYTIC AMMONIA DECOMPOSITION
    TOTAL-ENERGY CALCULATIONS
    FUEL-CELL APPLICATIONS
    AUGMENTED-WAVE METHOD
    COX-FREE HYDROGEN
    AB-INITIO
    METAL-SURFACES
    ULTRASOFT PSEUDOPOTENTIALS
    日期: 2015-02
    上传时间: 2015-10-30 14:20:26 (UTC+8)
    摘要: The adsorption and dehydrogenation behaviors of ammonia on W(111) surface have been studied by employing spin-polarized density function theory calculations. In this work, three adsorption sites of the W(111) surface were considered, such as top (T), 3-fold-shallow (S), and 3-fold-deep (D) sites. The most stable structures of each NHx (x = 0-3) species on the W(111) surface have been predicted, and the corresponding dehydrogenation processes were found to be via two specific paths (A and B). In PATH A, the calculated activation energies for NHx (x = 1-3) dehydrogenations are 27.66 kcal/mol (for H2N-H bond activation), 32.66 kcal/mol (for HN-H bond activation) and 27.84 kcal/mol (for N-H bond activation), respectively, and the entire process is exothermic by 41.63 kcal/mol. On the other hand, in PATH B, the corresponding activation barriers are 35.97, 29.99, and 29.80 kcal/mol, respectively, and the entire process is 42.19 kcal/mol exothermic. To gain more insight into catalytic processes of the aforementioned conducts, the interaction nature between the adsorbate and substrate is analyzed via detailed electronic analysis.
    關聯: JOURNAL OF PHYSICAL CHEMISTRY C 卷: 119 期: 8 頁碼: 4188-4198
    显示于类别:[化學系所] 期刊論文

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