Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110)

Low-energy N-2 molecules easily dissociate on W(100) but not on W(110). In this Letter, the six-dimensional potential energy surface for the dissociation of N-2 molecules on W(110) has been determined by density functional calculations. Results are compared to those of N-2 dissociation on W(100). The difference in reactivity between the two faces is shown to arise from the characteristics of the potential energy surface far from the surface (> 3 A) and not from the properties of a precursor well or those of the final atomic adsorption sites.