Browsing by Subject "carbon monoxide; ceric oxide; cerium; nitric oxide; nitrogen dioxide"
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CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics
(2006)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 CO2, NO2 to NO and NO to ...