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• W1627370895 abstract "Ceria possesses strong catalytic properties for CO∕NOx removal and H2 production. Clusters often show more intriguing functionalities than their bulk counterparts. Here, the geometric and electronic structures of CenOm (n=1–4,m=2n−1,2n) clusters are studied for the first time using the projected augmented wave method in density functional theory with detailed assessment of the exchange-correlation functional and the Hubbard parameter U. We note that the U value strongly affects the electronic structures of the oxygen-deficient CenO2n−1 clusters, though less so on the stoichiometric CenO2n. Furthermore, the local density approximation (LDA)+U method is more accurate than the generalized gradient approximation+U in describing the localization of the 4f electrons of the CenOm clusters. The calculated vibration frequency of the CeO molecule with the LDA+U (U=4eV) is 818.4cm−1, in close agreement with experimental values of 820–825cm−1 for the low lying states. Different optimal U values were noted for the ceria cluster (4eV) and its bulk (6eV), due to quantum-size and geometric effects. The largely reduced formation energy of an oxygen vacancy indicates that the catalytic effect of the CenOm clusters are far greater than bulk CeO2." @default.
• W1627370895 created "2016-06-24" @default.
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• W1627370895 date "2008-04-28" @default.
• W1627370895 modified "2023-10-16" @default.
• W1627370895 title "First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOm clusters: U value differs from bulk" @default.
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• W1627370895 doi "https://doi.org/10.1063/1.2907857" @default.
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