Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4746117
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Funding
- (U.S.) Department of Energy (DOE) Office of Science [DE-SC0004031]
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Trends in the dissociative oxygen adsorption energy and oxygen vacancy formation energy on cubic LaBO3 and SrBO3 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4746117]
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