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- W1985477584 endingPage "084703" @default.
- W1985477584 startingPage "084703" @default.
- W1985477584 abstract "Trends in the dissociative oxygen adsorption energy and oxygen vacancy formation energy on cubic LaBO(3) and SrBO(3) perovskite (001) surfaces (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were examined using density functional theory in the generalized gradient approximation. The effects of strain were found to be small compared to the effects of d-band filling and oxidations state. Electronic structure descriptors such as the d-band center of the B-atom were identified for trends in the dissociative oxygen adsorption energy and for the oxygen vacancy formation energy. A chemical correlation between these two reaction energies was also identified showing the trends in these reaction energies are not independent of each other." @default.
- W1985477584 created "2016-06-24" @default.
- W1985477584 creator A5003442464 @default.
- W1985477584 creator A5042139840 @default.
- W1985477584 date "2012-08-28" @default.
- W1985477584 modified "2023-09-29" @default.
- W1985477584 title "Effects of strain, <i>d</i>-band filling, and oxidation state on the surface electronic structure and reactivity of 3<i>d</i> perovskite surfaces" @default.
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- W1985477584 doi "https://doi.org/10.1063/1.4746117" @default.
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