CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics.
نویسندگان
چکیده
First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO(2), NO(2) to NO and NO to N(2) over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 8 2 شماره
صفحات -
تاریخ انتشار 2006