Title:	Optimizing gold–copper alloy catalysts for glucose oxidation
DNr:	NAISS 2025/22-1674
Project Type:	NAISS Small Compute
Principal Investigator:	Laura Laverdure <laura.laverdure@associated.ltu.se>
Affiliation:	Luleå tekniska universitet
Duration:	2026-01-07 – 2027-02-01
Classification:	10403
Keywords:

Abstract

As lignocellulosic biomass becomes increasingly important for low-carbon chemical production, electrochemical upgrading of its constituent sugars offers a route to value-added products. Electrocatalytic oxidation of glucose can yield sugar acids such as gluconate, but catalytic performance depends on the electrode material and surface state, as well as the applied potential and electrolyte pH. On gold, hydroxylated surface species can enable key oxidation steps under constant-potential conditions, yet excessive hydroxyl coverage can inhibit turnover by blocking adsorption sites. Gold also carries a cost penalty and typically requires relatively positive potentials to form the hydroxylated surfaces associated with higher activity. These constraints motivate alloy design strategies that retain gold’s favourable stability while tuning the onset and extent of surface hydroxylation. This project will use density functional theory to determine how Au–Cu alloy composition and surface site type (low-index terraces versus steps) control (i) hydroxyl adsorption strength and coverage and (ii) the stabilization of early oxygenated intermediates in glucose oxidation. The central hypothesis is that Cu incorporation can shift the accessible hydroxyl state to lower potentials, widening the operating window in which glucose adsorption and the first oxidation steps are feasible without rapid site blocking or diversion to undesired pathways. Reports of glucose oxidation activity on Au–Cu materials, including AuCu3-type films after electrochemical activation, indicate that Au–Cu surfaces can remain active under milder conditions than pure Au, supporting a targeted composition- and structure-guided screening rather than empirical alloy selection. The computational scope is focused on mechanistic decision points: a compact surface library spanning Au-rich to Cu-rich compositions on two low-index facets and one stepped surface; adsorption thermochemistry for hydroxyl and representative glucose-derived intermediates over a small set of electrode potentials on the most promising candidates; and activation barriers for the two to three elementary steps that most strongly determine onset and selectivity. The outcome will be a ranked shortlist of Au–Cu catalyst models, a predicted operating potential window linked to surface hydroxyl state, and a mechanistic design rule that connects Cu content and site type to activity-limiting steps. These results will be delivered as a manuscript-ready package with complete data tables and reproducible workflows suitable for submission to a high-impact catalysis journal.