A First-Principles Investigation of Goldene for Enhanced Hydrogen Evolution Reaction

2025/12/29 by Ashutosh Krishna Amaram, Amaram, Ashutosh Krishna, Aaditya Roy +3
Energy · Engineering · #Electrocatalysts for Energy Conversion #Molecular Junctions and Nanostructures #Surface Chemistry and Catalysis

paper · doi:10.48550/arxiv.2512.23270

Abstract

The recent synthesis of Goldene, a 2D sheet of gold exfoliated from Ti₃AuC₂, offers high specific surface area (~260 m²g^-1), roughly twice that of fine nanodots (~100 m²g^-1), and unique electronic properties due to its dense d-orbital. In this work, we investigate the adsorption of single atom catalyst (SAC) of hydrogen atom on pristine goldene (pG), monovacant goldene (vG), and sulfur-functionalized variants (thiol-pG and thiol-vG) using ab initio calculations. The adsorption energy of a single H atom and ΔG_H, determines the efficiency of the Volmer step of the hydrogen evolution reaction (HER) and is a key descriptor for HER activity. We explore various potential sites for H adsorption and its impact on descriptors such as Bader charges, d-band shift and the exchange current density.

Citations

• Improved grid‐based algorithm for Bader charge allocation
• Trends in the Exchange Current for Hydrogen Evolution
• From ultrasoft pseudopotentials to the projector augmented-wave method

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