Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations |
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| Affiliation: | 1. Department of Materials Science and Engineering, National Cheng Kung University, Tainan, 70101, Taiwan;2. Research Center for Applied Sciences, Academia Sinica, Taipei, 11529, Taiwan |
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| Abstract: | Using first-principles calculations, we investigate the hydrogen evolution reaction (HER) on the noble-metal-nanoparticle-coated zinc or zinc-tin oxide surfaces. Among the six catalytic structures, the adsorption free energy of Au/ZnO structure is closest to zero. The relative energy diagrams reveal that Volmer-Heyrovsky mechanism on the NP (oxide) reactive site dominants the HER process on NP/ZTO (Pt/ZnO and Au/ZnO) structures. However, comparing the adsorption free energy and primary energy barrier of the prefer path of each structure, the Pt/ZnO structure shows the best performance for the HER process. |
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| Keywords: | First principle calculation Zinc oxide Zinc tin oxide Hydrogen evolution reaction Catalytic material |
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