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The adsorption mechanism of Pt sub-monolayer on the negative and positive BiAlO 3  (0001) polar surfaces has been established by the first-principles density functional theory calculations. The detailed analysis of adsorption sites and electronic properties revealed that the Pt sub-monolayer on the oppositely polarized BiAlO 3  (0001) surfaces exhibits different adsorption features. Also, the results of this work demonstrate that the different coverage rates of Pt adatoms deposited on BiAlO 3  (0001) negative and positive polar surfaces result to different adsorption behaviors. These results imply that the catalytic activities of the Pt/BiAlO 3  (0001) systems should depend on the surface and degree of loading.

DFT mechanistic study of Pt Sub-monolayer adsorption on BiAlO 3 (0001) polar surfaces