Between Scylla and Charybdis (by Density Functional Theory): fundamental challenges, opportunities and advances in functional interfaces
DIPC Seminars
- Speaker
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Prof. Gilberto Teobaldi, Stephenson Institute for Renewable Energy. The University of Liverpool, UK
- When
-
2018/06/01
14:00 - Place
- Donostia International Physics Center
- Add to calendar
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**Between Scylla and Charybdis (by Density Functional Theory): challenges,
opportunities and advances in functional interfaces
**
Dr Gilberto Teobaldi
Stephenson Institute for Renewable Energy and Department of Chemistry
The University of Liverpool, UK
Email: g.teobaldi@liv.ac.uk
Electronic re-hybridization (ER) at the interface between metals and molecular
materials, and the ensuing emergence of properties different from the
interface-constituents, has long attracted scientific and technological
interest. Understanding interfacial ER holds the key to control interfacial
properties and promote rational advances in devices whose (mal)functioning
rests on contacting molecular substrates to a metallic current collector.
Control of metal-molecule ER holds great potential also for the creation of
new sustainable materials by interfacing old and readily available substrates,
not necessarily in a layered architecture. The buried nature of such
interfaces inevitably presents challenges to their atomic (time) resolved
experimental characterization, making Density Functional Theory (DFT) a
valuable source of atomistic insights, albeit with some accuracy-viability
compromises. DFT simulations can be also used to imaginatively (and
inexpensively) explore materials and strategies to tailor interfacial ER and
emergent properties for a given application. Along this line, here I will
illustrate recent results, insights and, where available experimental
validation, about the potential of interfacial ER for applications as diverse
as enhancement of magnetism in transition-metals [1-3] and stabilization of
alkali-metal anodes for high energy-density batteries [4].
[1] F Al Ma’Mari et al., Beating the Stoner criterion using molecular
interfaces, Nature 524, 69 (2015)
[2] F. Al Ma’Mari et al., Emergent magnetism at transition-
metal–nanocarbon interfaces, PNAS 114, 5583 (2017)
[3] L. Martin-Olivera et al., Role of Metal Lattice Expansion and Molecular
pi-Conjugation for the Magnetic Hardening at Cu-Organics Interfaces, J. Phys.
Chem C 121, 23777 (2017)
[4] S. Koch et al., Density functional theory screening of gas-treatment
strategies for stabilization of high energy-density lithium metal anodes, J.
Power Sources 296, 150 (2015)