| EPSRC Reference: |
GR/J34040/01 |
| Title: |
IMPORTANCE OF CRYS FIELD TERMS ON SURF STRUCT AND REACTY OF TRANS.METAL OXIDES USING COMPT.SIMULT. |
| Principal Investigator: |
Parker, Professor SC |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Bath |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 January 1994 |
Ends: |
31 December 1996 |
Value (£): |
97,350
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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The major aim of this project is to incorporate crystal field terms into the calculation of the surface properties of transition metal oxides, to date such terms have been neglected in atomistic simulation, particularly when an atom changes its oxidation state. However, recent developments in coordination chemistry now can calculate the contribution to the local structure and energy of transition metals reliably. Thus we aim to apply these developments to the calculation of the surface structure and stability of certain transition metal oxides, particularly their surface defect properties. For example at certain oxygen partial pressures chromium oxide forms surface Cr2+ and nickel oxide is predicted to form N3+. Both should show Jahn-Teller distortions which will be calculated. In addition, the reactivity will be determined by modelling the adsorption of simple molecules eg CO and O2.
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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 |