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

ABSTRACT: 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 CHD₃ 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 (S₀), 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 CHD₃ dissocia

SUBMITTER: Chadwick H 

PROVIDER: S-EPMC6120747 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature