Understanding the composition and activity of electrocatalytic nanoalloys in aqueous solvents: a combination of DFT and accurate neural network potentials.

A combination of first-principles computations and large-scale Monte-Carlo simulations with highly accurate neural network potentials are employed to study the equilibrium surface structure and composition of bimetallic Au/Cu nanoparticles (NPs), which have recently been of interest as stable and efficient CO2 reduction catalysts.