Fig. 3: DFT calculations for elucidating the stability and activity. | Nature Communications

Fig. 3: DFT calculations for elucidating the stability and activity.

From: Sustainable and cost-efficient hydrogen production using platinum clusters at minimal loading

Fig. 3

The models for PtNC are supported on the (a) surface oxygen of Mo2TiC2, (b) Mo of Mo2TiC2, and (c) Pt (111) surface. ΔEMSI: strength of the metal-support interaction. d The d-electron structure of on-surface Pt atoms on the Pt (111) surface and Mo2TiC2-PtNC, including LC-Pt and MoC-Pt, respectively. e Free energy diagram of hydrogen evolution at zero potential and pH 0 for the Pt (111) surface and Mo2TiC2-PtNC, including LC-Pt and MoC-Pt. Atomic coordinate dataset is provided as Supplementary Data 1, other source data are provided as a Source Data file.

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