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Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts

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Abstract

We propose and investigate computationally Ag–Au subnanometer clusters as catalysts for the hydrogen evolution reaction (HER). Focusing on Ag12Au, we conduct a complete first-principles study of the HER process on this Au@Ag ultrananocatalyst. After determining the hydrogen-saturated resting state under standard conditions as Ag12AuH11, HER reaction energies and barriers are predicted also including solvent effects using both implicit and explicit models. We find that Ag12Au is a good candidate as a HER catalyst, with good stability and an overall reaction energy barrier of 0.89 eV as an upper bound. We also draw indications for the design of HER subnanometer catalysts.

Graphical abstract: Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts

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Publication details

The article was received on 29 Jul 2018, accepted on 21 Aug 2018 and first published on 22 Aug 2018


Article type: Paper
DOI: 10.1039/C8NR06105J
Citation: Nanoscale, 2018, Advance Article
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    Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts

    L. Chang, D. Cheng, L. Sementa and A. Fortunelli, Nanoscale, 2018, Advance Article , DOI: 10.1039/C8NR06105J

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