Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study

Density functional theory (DFT) calculations confirm the structural stability of isomers for 13-atom Ag, Cu, and AgCu nanoparticles. Ag13 and Cu13 nanoparticles have a different stable structure because of the quantum effect and differences in surface energy. We systematically studied the oxygen reduction reaction (ORR) of Ag13, Cu13, Ag12Cu1 (core–shell) and Ag12Cu1 (alloy) nanoparticles by investigating the adsorption property of O2 and the transition state calculations of O2 dissociation, which determine the ORR rate. An Ag alloy with Cu has the high adsorption energy and a low energy barrier. It also exhibits the high structural stability during the reaction.

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► We prepared Ag13, Cu13, Ag12Cu1 (core–shell), and Ag12Cu1 (alloy) nanoparticles.
► We calculated structural stability and catalytic property for each system.
► Ag12Cu1 (alloy) can be a good candidate for oxygen reduction reaction catalyst.