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The dissociation of methane on transition metal surfaces is not only of fundamental interest but also of industrial importance as it represents a rate-controlling step in the steam-reforming reaction used commercially to produce hydrogen. Recently, a specific reaction parameter functional (SRP32-vdW) has been developed, which describes the dissociative chemisorption of CHD 3 at normal incidence on Ni(111), Pt(111), and Pt(211) within chemical accuracy (4.2 kJ/mol). Here, we further test the validity of this functional by comparing the initial sticking coefficients ( S  0 ), obtained from ab-initio molecular dynamics calculations run using this functional, with those measured with the King and Wells method at different angles of incidence for CHD 3 dissociation on Pt(211). The two sets of data are in good agreement, demonstrating that the SRP32-vdW functional also accurately describes CHD 3 dissociation at off-normal angles of incidence. When the direction of incidence is perpendicular to the step edges, an asymmetry is seen in the reactivity with respect to the surface normal, with S  0 being higher when the molecule is directed toward the (100) step rather than the (111) terrace. Although there is a small shadowing effect, the trends in S  0 can be attributed to different activation barriers for different surface sites, which in turn is related to the generalized co-ordination numbers of the surface atom to which the dissociating molecule is adsorbed in the transition state. Consequently, most reactivity is seen on the least co-ordinated step atoms at all angles of incidence.

Incident Angle Dependence of CHD3 Dissociation on the Stepped Pt(211) Surface

Incident Angle Dependence of CHD₃ Dissociation on the Stepped Pt(211) Surface