Reaction mechanism of methanol decomposi
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Cui-Yu Niu; Jiao Jiao; Bin Xing; Gui-Chang Wang; Xian-He Bu
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Article
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2010
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John Wiley and Sons
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English
β 862 KB
## Abstract The decomposition mechanisms of methanol on five different Pt surfaces, the flat surface of Pt(111), Ptβdefect, Ptβstep, Pt(110)(1 Γ 1), and Pt(110)(2 Γ 1), have been studied with the DFTβGGA method using the repeated slab model. The adsorption energies under the most stable configurati