Using first principles calculations, we investigate the water poisoning effect on Co3O4 for CO oxidation, but promotion effect on Pt group metals, one of the most fundamental issues in catalysis. We show that compared to surface O, the relative reactivity of surface OH, formed as a result of the presence of H2O, largely determines whether or not H2O induces deactivation. We demonstrate that the significant difference in the potential energy surfaces of OH on metal and metal oxides is the origin of the different water effects in these systems, suggesting the importance of structural control in catalyst design.

Structural origin: H<sub>2</sub>O-induced deactivation on metal oxides but promotion on metals for low-temperature CO oxidation

245th National Meeting (2013)

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Structural origin: H2O-induced deactivation on metal oxides but promotion on metals for low-temperature CO oxidation

Structural origin: H₂O-induced deactivation on metal oxides but promotion on metals for low-temperature CO oxidation