BCCMS / Events / 2010 / CECAM Titania / Program

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Program of the International CECAM-Workshop

"Titania for all seasons"

Bremen Center for Computational Materials Science - BCCMS

Conference site: “House of Science” Downtown – BCCMS – University Campus

Monday, September 6^th 2010 (Atlantic Hotel - Universum)

18:00 – 22:00	Registration

Tuesday, September 7^th 2010 (House of Science – Downtown)

08:00 – 08:50	Registration
08:50 – 09:00	Opening and welcome, Thomas Frauenheim

Session: BULK - Doping 1. (House of Science)

Chair: Stephan Lany

09:00 – 09:40	Ulrich Gesenhues, Sachtleben Chemie GmbH, Duisburg (Germany) Pure and doped rutile and anatase industrial white pigments:Contributions from bulk and surface to photochemistry and photoelectrochemistry
09:40 – 10:20	Gianfranco Pacchioni, University of Milano - Bicocca (Italy) Doping of titania with non-transition metal atoms for visible light activity
10:20 – 10:50	Coffee Break
10:50 – 11:30	Tadeusz Bak, University of Western Sydney (Australia) Formation of n- and p-typs TiO2semiconductors with controlled charge transport and reactivity
11:30 – 12:10	Cristina Di Valentin, University of Milano - Bicocca (Italy) Nature of Ti3+ species in TiO2
12:10 – 14:00	Lunch Break

Session: BULK - Doping 2.

Chair: Lutz Maedler

14:00 – 14:40	Stephan Lany, National Renewable Energy Laboratory, Golden (US) Electron and hole trapping in rutile vs anatase TiO2
14:40 – 15:20	Michael Nolan, University College Cork (Ireland) Absorbed species on TiO2: From atoms to clusters
15:20 – 15:50	Coffee Break
15:50 – 16:30	Yasushi Hirose, University of Tokyo (Japan) Properties and fabrication techniques of TiO2-based transparent conducting thin films
16:30 – 17:10	Peter Deák, University of Bremen (Germany) The effective mass in TiO2and its potential for transparent conductive oxide applications
19:00 – 21:30	Welcome Reception (Bremen Town Hall)

Wednesday, September 8^th 2010 (House of Science – Downtown)

Session: BULK - Electronic structure and magnetism (House of Science)

Chair: Michel Dupuis

08:30 – 09:10	Michael Rohlfing, University of Osnabrueck (Germany) Ab-initio studies of titanium dioxide and its adsorbate-covered (110) surface
09:10 – 09:50	Stewart Clark, University of Durham (UK) Electronic properties of point defects in TiO2 by hybrid functional methods
09:50 – 10:30	Nguyen Hoa Hong, Seoul National University (South Korea) Room temperature ferromagnetic TiO2: A novel class of materials for applications
10:30 – 11:00	Coffee Break
11:00 – 11:40	Mariana Weissmann, National Atomic Energy Commission, Buenos Aires (Argentina) Ab-initio study of magnetism at the TiO2/LaAlO3 interface
11:40 – 12:20	Darren Simpson, University of South Australia (Australia) Atomistic study on the effect of Al-dopant in TiO2at the TiO2/silica coating interface
12:20 – 14:20	Lunch Break

Session: SURFACES - Doping and reactions at surfaces

Chair: Annabella Selloni

14:20 – 15:00	Michel Dupuis, Pacific Northwest National Laboratory, Richland W. (US) First-principles characterization of structure, dynamics and reactivity of e-/h+ polaron defects in oxides: Application to TiO2
15:00 – 15:40	Flemming Besenbacher, University of Aarhus (Denmark) High-resolution scanning tunneling microscopy studies of surface reactions on rutile TiO2(110)
15:40 – 16:10	Coffee Break
16:10 – 16:50	Giacomo Giorgi, University of Tokyo (Japan) Excitonic effect on TiO2 (001)surfaces
19:00 – 23:00	Conference Dinner (Juergenshof – Bremen)

Thursday, September 9^th 2010 (BCCMS – University Campus, IFW – TAB-Building)

Session: SURFACES - Surfaces and interface reactions

Chair: Efthimios Kaxiras

08:30 – 09:10	Lutz Maedler, University of Bremen (Germany) Flame made TiO2: Pt-functionalization and the synergistic effect of anatase and rutile
09:10 – 09:50	Annabella Selloni, Princeton University (US) Hydroxide ions at the water/anatase TiO2 (101) interface
09:50 – 10:30	Detlef Bahnemann, University of Hannnover (Germany) TiO2 nanoparticles: Studying the mechanism of adsorption and photo-transformation of organic molecules
10:30 – 11:00	Coffee Break
11:00 – 11:40	Thomas Bredow, University of Bonn (Germany) Dynamics at surfaces and interfaces of rutile and anatase: A semiempirical and DFT study
11:40 – 12:20	Lucio Colombi Ciacchi, University of Bremen (Germany) Atomistic simulations at the interface between titanium surfaces and the physiological environment
12:20 – 14:20	Lunch Break

Session: NANOSTRUCTURES - Preparation and modeling

Chair: Oleg V. Prezhdo

14:20 – 15:00	Patrik Schmuki, University of Erlangen-Nuernberg (Germany) Self-organized TiO2nanotube layers: Formation, properties, applications
15:00 – 15:40	Andrea Vittadini, University of Padova (Italy) DFT modeling of TiO2nanosystems
15:40 – 16:10	Coffee Break
16:10 – 16:50	Ulrike Diebold, Vienna University of Technology (Austria) Adsorption and reactions at the anatase (110) surface
17:30 – 21:30	Poster Session & Buffet (Catering Service)

Friday, September 10^th 2010 (BCCMS – University Campus, IFW – TAB-Building)

Session: NANOSTRUCTURS -Photoexcitation and carrier dynamics

Chair: Ulrike Diebold

08:30 – 09:30	Michael Graetzel, Swiss Federal Institutes of Technology, Lausanne (Switzerland) Key-note lecture: Molecular photovoltaics
09:30 – 10:10	Efthimios Kaxiras, Swiss Federal Institutes of Technology, Lausanne (Switzerland) Theoretical studies of dye-sensitized titania nanostructures for solar energy conversion
10:10 – 10:50	Bjørk Hammer, University of Aarhus (Denmark) Elementary chemical reactions on rutile TiO2(110)
10:50 – 11:20	Coffee Break
11:20 – 12:00	Oleg V. Prezhdo, University of Washington, Seattle (US) Time-domain ab initio studies of photoinduced electron dynamics in molecule/TiO2interfaces and quantum dots
12:00 – 12:40	Alessio Gagliardi, University of Rome "Tor Vergata" (Italy) The role of TiO2 in dye solar cells: From the simulation of the full cell to charge transfer at the nanoscale
13:00	Departure