Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination
- Submitting institution
-
London South Bank University
- Unit of assessment
- 12 - Engineering
- Output identifier
- 278596
- Type
- D - Journal article
- DOI
-
10.1021/acs.chemmater.5b00230
- Title of journal
- Chemistry of Materials
- Article number
- -
- First page
- 3844
- Volume
- 27
- Issue
- 11
- ISSN
- 0897-4756
- Open access status
- Out of scope for open access requirements
- Month of publication
- May
- Year of publication
- 2015
- URL
-
https://pubs.acs.org/doi/10.1021/acs.chemmater.5b00230
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
-
8
- Research group(s)
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C - The London Centre for Energy Engineering
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- An embedded cluster method was employed to determine the absolute energy bands of TiO2, a method that had not been applied before for such a problem. The results demonstrated a surprising relationship between the local coordination and energy states. The calculations were done using the UK-based code ChemShell, and the results are featured on its website as a major success story. The work helped secure a faculty position at LSBU for the ECR Dr John Buckeridge, and an invite to Prof. Catlow to contribute to the Handbook of Solid State Chemistry, part 5, published by Wiley 2017.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -