Tuning the properties of metal surfaces by alloying: a DFT study of H2, O2, and H2O adsorption on Ni-Fe surfaces

Changyuan Li, Sergio Tosoni

The adsorption and dissociation of H${}_2$, O${}_2$, and H${}_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy comp…