Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001)


CO oxidation on Ru(0001) is a long-standing example of a reaction that, being thermally forbidden in ultrahigh vacuum, can be activated by femtosecond laser pulses. In spite of its relevance, the precise dynamics of the photoinduced oxidation process as well as the reasons behind the dominant role of the competing CO photodesorption remain unclear. Here we use ab initio molecular dynamics with electronic friction that account for the highly excited and nonequilibrated system created by the laser to investigate both reactions. Our simulations successfully reproduce the main experimental findings: the existence of photoinduced oxidation and desorption, the large desorption to oxidation branching ratio, and the changes in the O K-edge X-ray absorption spectra attributed to the initial stage of the oxidation process. Now, we are able to monitor in detail the ultrafast CO desorption and CO oxidation occurring in the highly excited system and to disentangle what causes the unexpected inertness to the otherwise energetically favored oxidation.

SEEK ID: https://publications.h-its.org/publications/1575

DOI: 10.1021/acs.jpclett.2c02327

Research Groups: Computational Carbon Chemistry

Publication type: Journal

Journal: The Journal of Physical Chemistry Letters

Citation: J. Phys. Chem. Lett. 13(36):8516-8521

Date Published: 15th Sep 2022

Registered Mode: by DOI

Authors: Auguste Tetenoire, Christopher Ehlert, J. I. Juaristi, Peter Saalfrank, M. Alducin

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Tetenoire, A., Ehlert, C., Juaristi, J. I., Saalfrank, P., & Alducin, M. (2022). Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001). In The Journal of Physical Chemistry Letters (Vol. 13, Issue 36, pp. 8516–8521). American Chemical Society (ACS). https://doi.org/10.1021/acs.jpclett.2c02327

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Created: 3rd Feb 2023 at 15:31

Last updated: 5th Mar 2024 at 21:25

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