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Updated: Feb 5, 2026

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
Published on: August 17, 2016
Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts
Le Chang1, Daojian Cheng, Luca Sementa
1Beijing Key Laboratory of Energy Environmental Catalysis, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China. chengdj@mail.buct.edu.cn.
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.
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