Title : Oxygen vacancy formation and migration in Ce(1-x)Zr(x)O2 catalyst: a DFT+U calculation.

Pub. Date : 2010 Jun 7

PMID : 20528036






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1 Spin-polarized density functional theory with the inclusion of on-site Coulomb correction (DFT+U) calculation is carried out to study the oxygen vacancy and migration of Ce(1-x)Zr(x)O(2) in a series of Ce/Zr ratios. Oxygen spindlin 1 Homo sapiens