Jump to main content
Jump to site search


Stronger-than-Pt hydrogen adsorption in a Au22 nanocluster for the hydrogen evolution reaction

Author affiliations

Abstract

Atomically precise metal nanoclusters have recently emerged as a novel class of catalysts for the hydrogen evolution reaction. From first-principles density functional theory, we show that the eight coordinatively unsaturated (cus) Au atoms in the Au22(L8)6 cluster [L8 = 1,8-bis(diphenylphosphino) octane] can adsorb H stronger than Pt, thereby being a potentially promising catalyst for the hydrogen evolution reaction (HER). We find that up to six H atoms can adsorb onto the Au22(L8)6 cluster and they have close-to-zero Gibbs free adsorption energies (ΔGH). From the HOMO–LUMO gaps, frontier orbitals, and Bader charge analysis, we conclude that H behaves as a hydride or electron-withdrawing ligand in the Au22(L8)6 clusters, in contrast to the metallic H in thiolate-protected Au nanoclusters. Our study demonstrates that ligand-protected Au clusters with cus Au sites will be the most promising candidates for realizing Au–H nanoclusters and can act as excellent electrocatalysts for the HER.

Graphical abstract: Stronger-than-Pt hydrogen adsorption in a Au22 nanocluster for the hydrogen evolution reaction

Back to tab navigation

Supplementary files

Publication details

The article was received on 15 Jan 2018, accepted on 18 Mar 2018 and first published on 19 Mar 2018


Article type: Paper
DOI: 10.1039/C8TA00461G
Citation: J. Mater. Chem. A, 2018, Advance Article
  •   Request permissions

    Stronger-than-Pt hydrogen adsorption in a Au22 nanocluster for the hydrogen evolution reaction

    G. Hu, Z. Wu and D. Jiang, J. Mater. Chem. A, 2018, Advance Article , DOI: 10.1039/C8TA00461G

Search articles by author

Spotlight

Advertisements