The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT

Authors: 
Dominik Bjørn Rasmussen, Ton V.W. Janssens, Burcin Temel, Thomas Bligaard, Berit Hinnemann, Stig Helveg, Jens Sehested
Year of publication: 
2012
Journal: 
Journal of Catalysis

... The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied ... ZnO surface energies . ... Å between the slabs was found to be sufficient, as further increase to 15 Å resulted in a calculated energy difference below ...

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