| EPSRC Reference: |
GR/M34454/01 |
| Title: |
JREI FIRST PRINCIPLES MODELLING CATALYTIC PROPERTIES OF OXIDES DISPLAYING STRONG ELECTRON CORRELATIONS |
| Principal Investigator: |
Sutton, Professor AP |
| Other Investigators: |
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| Department: |
Materials |
| Organisation: |
University of Oxford |
| Scheme: |
JREI |
| Starts: |
01 February 1999 |
Ends: |
31 July 2001 |
Value (£): |
16,000
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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We are proposing to carry out first principles simulations of the electronic and atomic structures of surfaces of oxides displaying strong electron correlations, using our LSDA+U program, to interpret STM images obtained in this department of atomic structures, defects and molecules on these surfaces. The primary objective is to understand the role of strongly correlated electrons in the catalytic properties of these surfaces. Our attention will be focused initially on the (111), (110) and (100) surfaces of UO2 and the (100) surfaces of NiO and CoO and later on the oxidation of CO at these surfaces and those of other uranium oxides that have been found recently to be catalytically active. We will address the question of which atoms are observed by STM at positive and negative biases, and steps. These will be total energy calculations and we will therefore address the energetics of relaxations and reconstructions at these surfaces and compare our results with simulations based on the shell model.
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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.ox.ac.uk |