Hydrogen-Directed Au-H-Au Chain Networks Redefine the Active Structure of Sub-2 nm Gold Nanoparticles

Loréna Chabeaud; Nicolás F. Barrera; Julia Contreras-Garcia; Julien Lam; Hazar Guesmi

doi:10.1039/d6nr01396a

January 1, 2026NanoscaleOpen Access

Hydrogen-Directed Au-H-Au Chain Networks Redefine the Active Structure of Sub-2 nm Gold Nanoparticles

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Key Points

This research aims to explore how hydrogen influences the structure and activity of sub-2 nm gold nanoparticles.
Utilized density functional theory (DFT) and 300 K ab initio molecular dynamics simulations.
Examined hydrogenation processes in icosahedral Au₁₄₇ nanoparticles.
Sub-2 nm Au nanoparticles demonstrated a highly fluxional nature under H₂.
Static coordination models were insufficient to explain their behavior.

Implication

Examines hydrogen effects on gold nanoparticle structures, suggesting significant changes in activity.

Abstract

Under H₂, sub-2 nm Au nanoparticles are highly fluxional and evade static coordination-based descriptions. Using DFT and 300 K ab initio molecular dynamics, we track hydrogenation of icosahedral Au₁₄₇ and...

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Cite This Study

Chabeaud et al. (2026) studied this question.

synapsesocial.com/papers/6a250baa7def13d035e1bb36 https://doi.org/10.1039/d6nr01396a

View Full Paper

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Hydrogen-Directed Au-H-Au Chain Networks Redefine the Active Structure of Sub-2 nm Gold Nanoparticles

Key Points

Implication

Abstract

Discussion

Cite This Study

Hydrogen-Directed Au-H-Au Chain Networks Redefine the Active Structure of Sub-2 nm Gold Nanoparticles

Key Points

Implication

Abstract

Discussion

Cite This Study

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