利用第一原理探討水煤氣在過渡金屬上的轉移反應趨勢

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利用第一原理探討水煤氣在過渡金屬上的轉移反應趨勢

Trends of Water Gas Shift Reaction on Transition Metal Surfaces from First Principles calculation

黃世昌 , Masters　　Advisor：王禎翰　　

繁體中文

水煤氣轉移；過渡金屬；催化劑； water gas shift ； transition metal ； catalyst

Abstract │ Reference (83) │ Altmetrics

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The mechanism of water gas shift reaction (WGSR) on the close-packed transition metal surfaces of Co, Ni Cu (from the 3d row) Rh, Pd, Ag (from the 4d row) and Ir, Pt, Au (from the 5d row) has been systematically examined by periodic density functional theory (DFT) calculations. The computed potential energy surface (PES) shows that the activity of WGSR is influenced by two kinds of elementary steps: O-H bond dissociation and C-O bond formation. Activation barriers (Ea) and reaction energies (H) on a series of metal surfaces show good BEP relationship; the energetic trends in periodic table are opposite in these two kinds of steps. In O-H bond dissociation steps, trends of Ea and H are groups 9 < 10 < 11 and 3d < 4d < 5d. On the other hand, the lower-right metal surfaces in the Periodic Table, Cu(111), Ag(111), Pt(111) and Au(111), have relatively lower Ea and H in C-O bond formation steps, which is responsible for their highly WGSR activity of metal/oxide catalysts. In addition, the fundamental of energetic trends has been examined from the analyses of adsorption energy, density of state (DOS) and charge density. The result shows that the surfaces of upper-left metals in the Periodic Table with higher energy and narrower delocalization of their d orbitals yield a stronger adsorption energy that will stabilize dissociating fragments and lower Ea and H in O-H bond dissociation steps. The prediction of energetic trends in the present work is also appropriate for other catalytic reactions, such as ethanol decomposition and CO oxidation, and can help us scientifically design a better catalyst for the desired reaction.

Reference ( 83 ) 〈TOP〉

4. Navarro, R. M.; Pena, M. A.; Fierro, J. L. G., Hydrogen Production Reactions from Carbon Feedstocks: Fossil Fuels and Biomass. Chem. Rev. 2007, 107, 3952.
連結：
5. Gorte, R. J.; Zhao, S., Studies of the water-gas-shift reaction with ceria-supported precious metals. Catal. Today 2005, 104, 18.
連結：
6. Grenoble, D. C.; Estadt, M. M.; Ollis, D. F., The chemistry and catalysis of the water gas shift reaction : 1. The kinetics over supported metal catalysts. J. Catal. 1981, 67, 90.
連結：
7. Hilaire, S.; Wang, X.; Luo, T.; Gorte, R. J.; Wagner, J., A comparative study of water-gas-shift reaction over ceria supported metallic catalysts. Appl. Catal. A 2001, 215, 271.
連結：
8. Jacobs, G.; Chenu, E.; Patterson, P. M.; Williams, L.; Sparks, D.; Thomas, G.; Davis, B. H., Water-gas shift: comparative screening of metal promoters for metal/ceria systems and role of the metal. Appl. Catal. A 2004, 258, 203.
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