First-Principles Design of Iron-Based Active Catalysts for Adsorption and Dehydrogenation of H2O Molecule on Fe(111), W@Fe(111), and W-2@Fe(111) Surfaces

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题名:	First-Principles Design of Iron-Based Active Catalysts for Adsorption and Dehydrogenation of H2O Molecule on Fe(111), W@Fe(111), and W-2@Fe(111) Surfaces
作者:	Hsiao, MK (Hsiao, Ming-Kai) Hsieh, YC (Hsieh, Yi-Chun) Chen, HL (Chen, Hui-Lung)
贡献者:	化學系
关键词:	GENERALIZED GRADIENT APPROXIMATION DENSITY-FUNCTIONAL THEORY TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD AB-INITIO ULTRASOFT PSEUDOPOTENTIALS FUNDAMENTAL-ASPECTS HYDROGEN STORAGE W(111) SURFACE SOLID-SURFACES
日期:	2016-11-17
上传时间:	2017-02-15 09:53:54 (UTC+8)
摘要:	The adsorption and dehydrogenation of water on Fe(111), W@Fe(111), and W-2@Fe(111) surfaces have been studied via employing the first-principles calculations method based on the density functional theory. The three adsorption sites of the aforesaid surfaces, such as top (T), 3 fold-shallow (S), and 3-fold-deep (D), were considered. The most favorable structure of all OHx (x = 0-2) species on the surfaces of Fe(111), W@Fe(111), and W-2@Fe(111) have been thoroughly predicted and discussed. Our calculated results revealed that the adsorbed configurations of FeH2O(T-eta(1)-O)-b, W@FeH2O(T-eta(1)-O)-a, and W-2@FeH2O(T-eta(1)-O)-a possess energetically the corresponding adsorption energies of -8.08, -13.37, and -18.61 kcal/mol, respectively. In addition, the calculated activation energies for the first dehydrogenation processes (HO-H bond scission) of H2O on Fe(111), W@Fe(111), and W-2@Fe(111) surfaces are 24.40, 12.62, and 9.97 kcal/mol, respectively. For second dehydrogenation processes (O-H bond scission), the corresponding activation energies of OH on Fe(111), W@Fe(111), and W-2@Fe(111) surfaces are 39.35, 22.69, and 26.24 kcal/mol, respectively. Finally, the entire dehydrogenation courses on the varied Fe(111), W@Fe(111), and W-2@Fe(111) surfaces are exothermic by 20.08, 41.35, and 59.30 kcal/mol, respectively. To comprehend the electronic properties of its nature of interaction between the adsorbate and substrate, we calculated the electron localization functions, local density of states, and Bader charges; the results were consistent and explicable.
關聯:	JOURNAL OF PHYSICAL CHEMISTRY C 卷: 120 期: 45 頁碼: 25780-25788
显示于类别:	[化學系所] 期刊論文

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