Issue 37, 2018

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

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

Article information

Article type
Paper
Submitted
29 Jul 2018
Accepted
21 Aug 2018
First published
22 Aug 2018

Nanoscale, 2018,10, 17730-17737

Author version available

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

L. Chang, D. Cheng, L. Sementa and A. Fortunelli, Nanoscale, 2018, 10, 17730 DOI: 10.1039/C8NR06105J

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