Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces

Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces

Open data archive for "Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces" by B. J. Morgan, J. Carrasco and G. Teobaldi. J Mater. Chem. A 4, 17180 (2016) doi:10.1039/c6ta05980e

Keywords:
Li4Ti5O12, Li7Ti5O12, Density Functional Theory, Energy Storage, Li-titanate

Cite this dataset as:
Teobaldi, G., 2016. Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces. University of Liverpool. https://doi.org/10.17638/datacat.liverpool.ac.uk/209.

Export

Creators

Gilberto Teobaldi
Work Package Leader
University of Liverpool

Contributors

Javier Carrasco
Project Member
CIC Energigune

Benjamin Morgan
Researcher
University of Bath

University of Bath
Rights Holder

Documentation

Data processing and preparation activities:

README.md file included in dataset

Funders

Seventh Framework Programme (FP7)
https://doi.org/10.13039/501100004963

Stable Interfaces for Recheargable Batteries: SIRBATT
608502

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

In-silico development of the potential of doped metal-oxide nanotubes as novel photo-catalysts for energy applications
EP/I004483/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

RS Fellow - EPSRC grant (2014): Lattice-matched electrode-electrolyte interfaces for high-performance Li-batteries
EP/N004302/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

E-Infrastructure Interconnectivity EPSRC - Chris Taylor
EP/K000225/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Support for the UKCP consortium
EP/K013564/1

Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329

Publication details

Publication date: 12 October 2016
by: University of Liverpool

Version: 1

DOI: https://doi.org/10.17638/datacat.liverpool.ac.uk/209

URL for this record: https://researchdata.bath.ac.uk/id/eprint/405

Related articles

Morgan, B. J. and Carrasco, J. and Teobaldi, G., 2016. Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry: a DFT study of lithium titanate spinel surfaces. Journal of Materials Chemistry A, 4(43), pp.17180-17192. Available from: https://doi.org/10.1039/C6TA05980E.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Gilberto Teobaldi

Departments:

Faculty of Science
Chemistry