Reaction mechanism of CO oxidation on Cu2O(111): A density functional study

Details Reaction mechanism of CO oxidation on Cu2O(111): A density functional study Reaction mechanism of CO oxidation on Cu2O(111): A density functional study

Oct 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010jchph.133o4502s&link_type=abstract

Journal of Chemical Physics, Volume 133, Issue 15, pp. 154502-154502-7 (2010).

Physics

Chemical Physics

Adsorption, Carbon Compounds, Catalysis, Decomposition, Density Functional Theory, Ion-Molecule Reactions, Oxidation, Oxygen, Surface States, Ion-Molecule, Ion-Ion, And Charge-Transfer Reactions, Surface States, Band Structure, Electron Density Of States

Scientific paper

The possible reaction mechanisms for CO oxidation on the perfect Cu2O(111) surface have been investigated by performing periodic density functional theoretical calculations. We find that Cu2O(111) is able to facilitate the CO oxidation with different mechanisms. Four possible mechanisms are explored (denoted as MER1, MER2, MLH1, and MLH2, respectively): MER1 is CO(gas)+O2(ads)-->CO2(gas) MER2 is CO(gas)+O2(ads)-->CO3(ads)-->O(ads)+CO2(gas) MLH1 refers to CO(ads)+O2(ads)-->O(ads)+CO2(ads) and MLH2 refers to CO(ads)+O2(ads)-->OOCO(ads)-->O(ads)+CO2(ads). Our transition state calculations clearly reveal that MER1 and MLH2 are both viable; but MER1 mechanism preferentially operates, in which only a moderate energy barrier (60.22 kJ/mol) needs to be overcome. When CO oxidation takes place along MER2 path, it is facile for CO3 formation, but is difficult for its decomposition, thereby CO3 species can stably exist on Cu2O(111). Of course, the reaction of CO with lattice O of Cu2O(111) is also considered. However, the calculated barrier is 600.00 kJ/mol, which is too large to make the path feasible. So, we believe that on Cu2O(111), CO reacts with adsorbed O, rather than lattice O, to form CO2. This is different from the usual Mars-van Krevene mechanism. The present results enrich our understanding of the catalytic oxidation of CO by copper-based and metal-oxide catalysts.

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