Theoretical Simulations of Reactive and Nonreactive Scattering of Light Diatomic Molecules from Metal Surfaces: Past, Present, and Future

Figure 11

Dissociative adsorption probability of H₂, in its rovibrational ground state , as a function of the incidence energy. (a) Quantum calculations for Cu(110) (black line) [105]; Pt(111) (red line) [177]; Ru(0001) (green line) [41]; PdRu(0001) (blue line) [178]; NiAl(110) (magenta line) [179]. (b) Quasiclassical calculations for Cu(110) (black line) [42]; W(110) (green line) [44]; Ni(111) (brown line) [35]; Ni(100) (orange line) [35]; PdRu(0001) (blue line) [46]; NiAl(110) (magenta line) [39].

(a)

(b)