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- W2369449437 abstract "DMol3 module based on density functional theory(DFT) has been used for Ni-Cu slab model.The activity of partial oxidation of methane on Ni(111),NiCu(111) and Cu(111) has been researched.Simulation results indicate that the desorption barrier of H_2 decrease on NiCu(111) compared with Ni(111),while CO adsorption energy changed very little.Furthermore,the results predict that there is little influence for the activation energy of rate-limiting step in methane dissociation after adding Cu." @default.
- W2369449437 created "2016-06-24" @default.
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- W2369449437 date "2006-01-01" @default.
- W2369449437 modified "2023-09-27" @default.
- W2369449437 title "The DFT Study of Methane Partial Oxidation to Syngas over Ni,Cu and Ni-Cu Catalysts" @default.
- W2369449437 hasPublicationYear "2006" @default.
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