A first-principles study of Pt-Ni bimetallic cluster adsorption on the anatase TiO2 (1Â 0Â 1) surface: Probing electron effect of Ni in TiO2 (1Â 0Â 1)-bimetallic cluster (Pt-Ni) on the adsorption and dissociation of methanol

- Condensed Fukui function is used to predict the regioselectivity of clusters.
- Pt-Ni alloy and TiO2 can effectively oxidize methanol compared with pure Pt.
- The methanol dehydrogenation over Pt3Ni/TiO2 is an optimal reaction pathway.
- The alloying of Ni can effectively alleviate CO poisoning.