| EPSRC Reference: |
GR/S15990/01 |
| Title: |
Exciting surfaces:Molecule-substrate energy transfer in reactive gas-surface dynamics. |
| Principal Investigator: |
Darling, Dr GR |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Surface Science (IRC) |
| Organisation: |
University of Liverpool |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2003 |
Ends: |
30 June 2007 |
Value (£): |
221,699
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
Surfaces & Interfaces |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Transport Systems and Vehicles |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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A rigorous understanding of gas-surface dynamics at the atomic level is key for the study of a wide range of heterogeneous processes at surfaces. We propose to develop new methods for the realistic simulation of the coupling of molecular motion to elementary substrate excitations in adsorption and reactive scattering. This has been clearly demonstrated by experiment to be of great importance, but is still largely unexplored and poorly understood theoretically. Its neglect, while sometimes justified, will in general never allow a correct description of truly irreversible processes. Our recent work on phonon inelasticity demonstrated the origins of a general Arrhenius dependence of scattering and dissociation probabilities employing the simplest model for a moving surface. We propose to extend the methods and scope of the computations to gain a better understanding of this behaviour using more realistic descriptions of the surface. Rather than use model forms, we shall compute inelastic matrix elements with modem electronic structure total energy DFT methods. We shall develop both quantum and classical methods to describe the interaction of a molecule with a finite number of surface atoms. We shall also develop advanced quantum methods to treat the molecule interacting with a semi-infinite substrate based upon density matrix methods.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.liv.ac.uk |