State-to-state methane-surface scattering as a probe of catalytic activity

Computational approaches to dissociative chemisorption on metals: towards chemical accuracy

“…Very recently, the SRP32-vdW1 DF has been used in RPH calculations on vibrationally inelastic scattering of (n 3 = 1) CH 4 from Ni (111) and Ni (111) covered by a monolayer of graphene (Gr/Ni (111)). 673 In agreement with recent experiments, 240 the calculations revealed substantial vibrationally inelastic scattering to the (n 1 = 1) symmetric stretching state (also called surface induced IVR). 673 Again in agreement with experiment, 240 hardly any vibrationally inelastic scattering to excited bending states was observed, and hardly any vibrationally inelastic scattering was found in scattering from Gr/Ni (111).…”

“…673 In agreement with recent experiments, 240 the calculations revealed substantial vibrationally inelastic scattering to the (n 1 = 1) symmetric stretching state (also called surface induced IVR). 673 Again in agreement with experiment, 240 hardly any vibrationally inelastic scattering to excited bending states was observed, and hardly any vibrationally inelastic scattering was found in scattering from Gr/Ni (111). 673 The calculations showed a strong dependence of the vibrationally inelastic scattering probability on impact site, with a high excitation probability correlating with a high catalytic activity of the site.…”

“…673 Again in agreement with experiment, 240 hardly any vibrationally inelastic scattering to excited bending states was observed, and hardly any vibrationally inelastic scattering was found in scattering from Gr/Ni (111). 673 The calculations showed a strong dependence of the vibrationally inelastic scattering probability on impact site, with a high excitation probability correlating with a high catalytic activity of the site. 673 The calculations were performed for a static surface.…”

“…673 The calculations showed a strong dependence of the vibrationally inelastic scattering probability on impact site, with a high excitation probability correlating with a high catalytic activity of the site. 673 The calculations were performed for a static surface. 673 A single calculation performed for a distorted Ni (111) lattice suggests a strong influence of lattice motion.…”

“…673 The calculations were performed for a static surface. 673 A single calculation performed for a distorted Ni (111) lattice suggests a strong influence of lattice motion. 673 The results suggest that Fig.…”