Reactivity of bimetallic nanostructured electrocatalysts for the hydrogen adsorption. An atomistic view

•The reactivity and structure of bimetallic wires and 2D clusters are studied.•Hydrogen adsorption is investigated on different ratios of Pd:Pt nanostructures.•Hydrogen adsorption is more favored on Pt3 wire.•Pd–Pt and Pt wires exhibit higher reactivity. [Display omitted] The reactivity and structure of bimetallic nano–arrangements deposited on Au(111) surfaces have been investigated on the basis of DFT. Several bimetallic nanostructures have been investigated: wires and clusters with different Pd:Pt ratios. Modifications in the material reactivity due to electronic, chemical and geometrical effects were evaluated in terms of energetics, charge redistribution and the densities of states projected onto the involved atoms to provide a deeper insight into the material behavior. Additionally, we discussed the nanostructure reactivity for the hydrogen reaction by analysis of the behavior of the adsorbed intermediate (Hads).