Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 65: Solid-liquid interfaces: Reactions and electrochemistry II
O 65.10: Talk
Wednesday, March 11, 2026, 17:15–17:30, TRE/PHYS
Atomic-scale insights into enhanced oxygen reduction on Au(100) in alkaline solutions from ab initio molecular dynamics simulations — •Alexander von Rueden1,2, Mal-Soon Lee1, Vassiliki-Alexandra Glezakou3, Roger Rousseau3, and Manos Mavrikakis2 — 1Pacific Northwest National Laboratory, Richland, WA, USA — 2University of Wisconsin-Madison, Madison, WI, USA — 3Oak Ridge National Laboratory, Oak Ridge, TN, USA
The unusually high 4e− oxygen reduction reaction (ORR) activity of the Au(100) surface in alkaline environments has motivated numerous experimental and theoretical studies. Even so, atomic-scale insights into the origin of its high activity remain elusive, with static density functional theory (DFT) calculations under vacuum typically proving insufficient. Here, we instead developed atomistic models of Au(100)-water interfaces featuring fully explicit neutral or alkaline solvent environments. Using these models, we performed DFT-based ab initio molecular dynamics (AIMD) simulations to probe the dynamic atomic structures of ORR intermediates adsorbed on Au(100) in different solvent environments. Additionally combining the Blue moon ensemble enhanced sampling technique with AIMD, we demonstrated a low free energy barrier for O2 dissociation and hydrogenation by water molecules to yield OH* on Au(100), which is consistent with its high experimental activity. Further, our alkaline simulations revealed these OH* products can form complexes with near-surface Na+ cations, possibly leading to a more downhill reaction free energy.
Keywords: oxygen reduction reaction; alkaline solution; density functional theory; molecular dynamics; enhanced sampling