Cu–Au nanoparticles produced by the aggregation of gas‐phase metal atoms for CO oxidation

Alloy nanoparticles (nanoalloys) are widely applied in heterogeneous catalysts, advanced electrodes, biomaterials, and other areas. The properties of nanoalloys can be tuned to a significant extent by their structures compositions, which governed the employed synthetic procedure. Often such synthesis occurs non-equilibrium conditions yields with that different from those obtained thermodynamic equilibrium. In this work, we characterize how during Cu–Au alloys via physical vapor deposition (PVD) affect morphology, composition, electronic structure, reactivity CO oxidation. We used molecular dynamics simulate PVD through non-isothermal aggregation Cu Au atoms at 3:1 ratio Ar atmosphere obtain realistic nanoparticles. Due kinetics atoms, average concentration particles varied between 14% 50% depending on nanoparticle size time. Density functional simulations revealed clusters toward oxygen as well Brønsted–Evans–Polanyi relations for oxidation significantly depend whether had fcc, icosahedral, or amorphous do not strongly correlate d-band centers adsorption sites. Our study highlights importance character nanoalloy structure composition catalytic properties. performed analysis will help optimization catalysts societally important reaction.