| EPSRC Reference: |
GR/K26912/01 |
| Title: |
PRECURSOR STATES IN DISSOCIATIVE CHEMISORPTION |
| Principal Investigator: |
Bird, Professor D |
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| Department: |
Physics |
| Organisation: |
University of Bath |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 1995 |
Ends: |
31 March 1998 |
Value (£): |
116,543
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Summary on Grant Application Form |
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Precursor states have a long history in the field of surface reactions. They have often been used to interpret reaction mechanisms but whether they exist as stable entities remains an open question. The aim of the proposed research is to perform state-of-the-art calculations of both the energetics and dynamics of dissociative chemisorption in systems where precursors are believed to play an important role. The two target systems we have in mind are 0_2/Ag[110] and H_2/W[001]. In the former a molecular chemisorbed state is known to exist and direct dissociation appears not to occur. In the latter there is no direct evidence of a precursor state, but an upturn in the dissociation probability at low kinetic energy has been interpreted via a precursor mechanism. The energetics of the molecule surface interaction will be investigated using ab-initio pseudopotential methods to calculate multi- dimensional potential energy surfaces. Using these, both quantum and classical simulations will be carried out to analyse the effects of any precursor states on the dissociation dynamics. A longer term aim is to investigate critical points on the reaction pathway using ab-initio dynamical simulations.
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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.bath.ac.uk |