In this presentation, we show high-index facets created by anisotropic growth of Pt on Pd nanocubes can promote direct synthesis of hydrogen peroxide from hydrogen and oxygen gases. We first investigate the growth mechanism of Pt on Pd nanocubes using density functonal theory(DFT) simulations. By comparing the core-shell formation energy of Pd@Pt core@shell structures, we show Pt prefers to grow in high-index directions rather than low-index directions like (100), (110), and (111). We then show the high-index facets of the Pt layer induce hydrogen penetration into the Pd core, which is combined with the high hydrogen dissociation capability of Pt resulting in high H<sub>2</sub> conversion rate of the Anisotropic Pd@Pt nanocubes, derived from experimental (H<sub>2</sub> time-programmed-reduction) and theoretical (DFT) results.

Anisotropic growth of Pt on Pd nanocubes promotes direct synthesis of hydrogen peroxide

2019 Fall National Meeting

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