Density functional theory studies of initial steps in methanol steam reforming on PdZn and ZnO

Dec 01, 2014

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Density functional theory studies of initial steps in methanol steam reforming on PdZn and ZnO Hua Guo.

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Density functional theory studies of initial steps in methanol steam reforming on PdZn and ZnO

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Density functional theory studies of initial steps in methanol steam reforming on PdZn and ZnO Hua Guo Methanol steam reforming (MSR) is an attractive approach to on-board H2 generation for fuel cells. To understand the mechanism of MSR on a new PdZn/ZnO catalyst, planewave density functional theory calculations are performed for the initial steps of MSR PdZn and ZnO surfaces. It was found that both CH3OH and H2O dissociation processes are highly activated on PdZn surfaces, although defect sites significantly lower the barriers. On the other hand, the same processes on ZnO surfaces are much more facile. Transition state geometry CH3OH and H2O Dissociation

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