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. 2023 Mar 16;3(4):1162–1175. doi: 10.1021/jacsau.3c00038

Figure 1.

Figure 1

Overall scheme to resolve PtNiMo structures and activity from bulk to surface and to ORR activity. (a) Ternary phase diagram of the PtNiMo bulk alloy. Region I for fcc; region II for hcp; region III for bcc; region IV for mixed structure. (b) Thermodynamic convex hull diagram of Pt75.0Ni25.0–xMox alloys with reference to Pt75.0Ni25.0 and Pt75.0Mo25.0. The color bar represents the energy spectrum. (c) GM structures for two convex compositions Pt75.0Ni23.0Mo2.0 and Pt75.0Ni15.0Mo10.0. (d) GCMC/SSW-NN results of Pt75.0Ni25.0(111) under ORR reaction conditions (0.9 V), showing the Ni surfacing and NiO2 formation after 35,217 steps. Structure and top 3 layer Pt:Ni content of the final state Pt75.0Mo25.0 (0.75 ML *O). (e) Structure and top 3 layer Pt:Ni content of the final state of Pt75.0Ni22.3Mo2.7(111) under reaction conditions (0.67 ML *O). (f, g) Energy profile (f) from the GCMC/SSW-NN trajectory of Pt75.0Ni22.3Mo2.7(111) and the corresponding structures at different O coverages. The atoms above the surface plane are depicted in the ball-and-stick style, while other atoms are depicted in the CPK style. The subsurface and bulk layer are in the gray area. Colors in panels (c)–(g): blue balls and bars are Pt; violet balls and bars are Ni; cyan balls and bars are Mo.