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- W2560452450 abstract "We performed theoretical studies of the Mars-van Krevelen (M-vK) mechanism of the CO oxidation by gold catalyst supported on ZnO(1 0 1) surface. The activities of the lattice oxygen at the Au/ZnO interface are related with its coordination and orientation. The 3-coordinated O3c″ shows the highest activity because of the feasible achievement of the analogous single-atom catalytic active site of Au/CeO2. However, the CO2 desorption does not determine the kinetics of CO oxidation for Au/ZnO that is different from the case of Au/CeO2. Thus, the M-vK reactivity of CO oxidation cannot be measured by the vacancy formation energy of the lattice oxygen of Au/ZnO. Rather, the high reactivity is found closely related with the large interfacial AuAu bond distortion in the transition states, which can be used to depict the M-vK reactivity of the CO oxidation on Au/ZnO." @default.
- W2560452450 created "2016-12-16" @default.
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- W2560452450 date "2017-01-01" @default.
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- W2560452450 title "New insight of the Mars-van Krevelen mechanism of the CO oxidation by gold catalyst on the ZnO(101) surface" @default.
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- W2560452450 doi "https://doi.org/10.1016/j.comptc.2016.12.005" @default.
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