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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 6th 2010 (Atlantic Hotel - Universum)

18:00 – 22:00

Registration

 

Tuesday, September 7th 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 TiO2 semiconductors 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 TiO2 and its potential for transparent conductive oxide applications

19:00 – 21:30

Welcome Reception (Bremen Town Hall)

 

 Wednesday, September 8th 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 TiO2 at 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 9th 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 TiO2 nanotube layers: Formation, properties, applications

15:00 – 15:40

Andrea Vittadini, University of Padova (Italy)
DFT modeling of TiO2 nanosystems

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 10th 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/TiO2 interfaces 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