Theoretical Investigation of the Mechanism of the Water-Gas Shift Reaction on Cobalt@Gold Core-Shell Nanocluster

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Title:	Theoretical Investigation of the Mechanism of the Water-Gas Shift Reaction on Cobalt@Gold Core-Shell Nanocluster
Authors:	Wu, Sheng-Ke Lin, Ren-Jie Jang, Soonming Chen, Hui-Lung Wang, Shih-Min Li, Feng-Yin
Contributors:	化學系
Keywords:	FUEL-CELL APPLICATIONS FISCHER-TROPSCH CATALYSTS TOTAL-ENERGY CALCULATIONS INITIO MOLECULAR-DYNAMICS TRANSITION-STATE THEORY WAVE BASIS-SET LOW-TEMPERATURE AU NANOPARTICLES HYDROGENATION REACTIONS BIMETALLIC CATALYSTS
Date:	2014-01-09
Issue Date:	2015-01-27 14:35:28 (UTC+8)
Abstract:	We studied the mechanism of the water-gas shift reaction (WGSR; CO + H2O -> CO2 + H-2) catalyzed by Co-6@Au-32 core-shell nanoalloy using density-functional theory (DFT) calculations to investigate the bimetallic effects on the catalytic activation. The molecular structures and adsorbate/substrate interaction energies were predicted, along with the potential energy surface constructed using the nudged elastic band (NEB) method. Our results indicated that the energetic barriers of the two hydrogen dissociation reactions are lower on the core-shell nanoalloy than on Au-38. Furthermore, all of the related chemical species of the WGSR can adsorb stably on Co-6@Au-32 to allow the reactions to take place under ambient pressure. To gain insight into the synergistic effect in the catalytic activity of the Co-6@Au-32 nanoalloy, the nature of the interaction between the adsorbate and substrate was analyzed by detailed electronic local densities of states (LDOS) as well as molecular structures.
Relation:	JOURNAL OF PHYSICAL CHEMISTRY C 卷: 118 期: 1 頁碼: 298-309
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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