Dresden 2026 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 14: Liquid and Amorphous Materials I

MM 14.1: Talk

Tuesday, March 10, 2026, 11:30–11:45, SCH/A315

Shining Light on Gold-in-Gallium: DFT Insights into Photocatalytic Benzyl Alcohol Oxidation — •Oliver Conquest¹, Chung Nguyen², Sarina Sarina², and Catherine Stampfl¹ — ¹School of Physics, The University of Sydney, Sydney, Australia — ²School of Chemical and Biomolecular Engineering, The University of Sydney, Sydney, Australia

Recent experimental results have shown that pure liquid Ga with an oxide later does not perform well as a photocatalyst for Benzyl alcohol conversion to Benzaldehyde. When Au nanoparticles (Au NP) are introduced into the system, it emerges as an excellent Benzyl alcohol conversion photocatalyst. The Au NP develop an ultra-thin amorphous-GaO_x (a-GaO_x) skin when placed in liquid Ga, the a-GaO_x in the presence of Au is expected to play an important role in the photoreaction. Therefore, understanding the reaction mechanism requires atomic level investigation into the a-GaO_x/Au(111), and Au(111)/a-GaO_x/Ga interfaces. We perform molecular dynamics and density functional theory (DFT) calculations to provide insight into the charge and photoexcited properties of the Au(111)/a-GaO_x/Ga heterostructures with a careful emphasis on the a-GaO_x layer. The DFT calculations of the a-GaO_x/Au(111) interface demonstrate the charge transfer characteristics between the Au(111), a-GaO_x Ga-liq layers and provide a new detailed understanding of the photocatalytic mechanisms at play.

Keywords: DFT; Gallium; Gold; Heterostructure; Catalysis