Probing the transition state region in catalytic CO oxidation on Ru

Öström, H.; Öberg, H.; Xin, H.; LaRue, J.; Beye, M.; Dell’Angela, M.; Gladh, J.; Ng, M. L.; Sellberg, J. A.; Kaya, S.; Mercurio, G.; Nordlund, D.; Hantschmann, M.; Hieke, F.; Kühn, D.; Schlotter, W. F.; Dakovski, G. L.; Turner, J. J.; Minitti, M. P.; Mitra, A.; Moeller, S. P.; Föhlisch, A.; Wolf, Martin; Wurth, W.; Persson, M.; Nørskov, J. K.; Abild-Pedersen, F.; Ogasawara, H.; Pettersson, L. G. M.; Nilsson, A.

doi:10.1126/science.1261747

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Probing the transition state region in catalytic CO oxidation on Ru

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Wolf, Martin
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Öström, H., Öberg, H., Xin, H., LaRue, J., Beye, M., Dell’Angela, M., et al. (2015). Probing the transition state region in catalytic CO oxidation on Ru. Science, 347(6225), 978-982. doi:10.1126/science.1261747.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0026-A9FF-8

Abstract

Femtosecond x-ray laser pulses are used to probe the carbon monoxide (CO) oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse. On a time scale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and oxygen (O) on the surface, allowing the reactants to collide, and, with a transient close to a picosecond (ps), new electronic states appear in the O K-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond formation between CO and O with a distribution of OC–O bond lengths close to the transition state (TS). After 1 ps, 10% of the CO populate the TS region, which is consistent with predictions based on a quantum oscillator model.