SURFACE REACTIVITY: BEYOND BORNOPPENHEIMER

Project: Research council

Project Details

Description

For many years, a huge effort in theoretical surface science has been directed towards understanding the processes of making and breaking bonds at surfaces. The aim is not only to be able to predict reaction mechanisms and pathways, but also to understand how to manipulate these pathways to open up new avenues for the control of surface chemical reactions. Most of the current theoretical work in surface reactivity uses ab initio electronic structure calculations based on density functional theory (DFT). Underlying these calculations is the Born-Oppenheimer approximation, in which the electrons always remain in their ground state configuration. However, recent experimental results have clearly demonstrated the significant role of electronic excitations in a wide variety of surface reactions. Standard DFT approaches are clearly inadequate here, but there has, to date, been remarkably little progress in developing methods that go beyond the Born-Oppenheimer approximation. It is our aim in this proposal to establish a theoretical framework that will provide a quantitative understanding of the effects of electronic excitations in surface reactions.
StatusFinished
Effective start/end date1/11/0630/04/09

Funding

  • Engineering and Physical Sciences Research Council

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  • Research Output

    Nonadiabatic effects in adsorbate-surface dynamics

    Bird, D., 2011, In : Abstracts of Papers of the American Chemical Society. 241, p. 142-PHYS

    Research output: Contribution to journalArticle

    Accuracy of perturbation theory for nonadiabatic effects in adsorbate-surface dynamics

    Mizielinski, M. S. & Bird, D. M., 14 May 2010, In : Journal of Chemical Physics. 132, 18, 9 p., 184704.

    Research output: Contribution to journalArticle

  • 14 Citations (Scopus)

    Comment on “Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces”

    Luntz, A., Makkonen, I., Persson, M., Holloway, S., Bird, D. & Mizielinski, M., 2009, In : Physical Review Letters. 102, 10, 109601.

    Research output: Contribution to journalArticle

    42 Citations (Scopus)