Mechanism and activity of CO oxidation on (001) and (110) surfaces of spinel Co3O4, NiCo2O4 and NiFe2O4: A DFT + U study
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DOI: 10.1016/j.susc.2018.08.002
Abstract: Abstract We carried out density functional theory (DFT) calculations with on-site Hubbard U repulsion (DFT + U) to investigate the mechanism and activity of the CO oxidation reaction (COOR) on pristine and oxygen-deficient (001) and (110) surfaces… read more here.
Keywords: activity oxidation; dft; oxidation; mechanism activity ... See more keywords