Étude par dynamique moléculaire ab initio de la photo-électrolyse de l’eau sur des surfaces d’anatase fluorée

Axe 3 - Interfaces, transport et réactivité

Post-doctorat de Kyle G. Reeves

Recherche menée du 01/11/2016 au 30/04/2018.

Laboratoires co-porteurs

• Laboratoire Physicochimie des Electrolytes et Nanosystèmes interfaciaux (PHENIX) 
  Porteur de projet : Mathieu Salanne
  Co-encadrant : Damien Dambournet
• Laboratoire Chimie de la Matière Condensée de Paris (LCMCP)
  Co-encadrants : Christel Laberty
• Laboratoire PASTEUR
  Co-encadrants : Rodolphe Vuilleumier

Publications

• Reeves, K.G., Ma, J., Fukunishi, M., Salanne, M., Komaba, S and Dambournet, D.
  A first-principles computational comparison of the aqueous anatase TiO2 (001) interface and the disordered, fluorinated TiO2 interface
  (To be submitted Sept. 2018) 
• Reeves, K.G., Ma, J., Fukunishi, M., Salanne, M., Komaba, S and Dambournet, D.
  Insights into Li+;Na+ and K+ Intercalation in Lepidocrocite-type Layered TiO2 Structures
  ACS Appl. Energy Mater.,  1(5), 2078 (2018)
• Jiwei Ma, Kyle Reeves, Ana-Gabriela Porras Gutierrez, Monique Body, Christophe Legein et al. 
  Layered Lepidocrocite Type Structure Isolated by Revisiting the Sol–Gel Chemistry of Anatase TiO 2 : A New Anode Material for Batteries
  Chemistry of Materials, American Chemical Society, 2017,
  DOI : 10.1021/acs.chemmater.7b0267
  Ref HAL : hal-01611694v1

Brevet

• Ma, J., Dambournet, D., Reeves, K.G. , Salanne, M., Toshinari, K., Strasser, K.-P., (2017). “Use of Amorphous Ti-based compound as an Electroactive Electrode Material for Aluminium” Batteries. European Patent Office, 17305883.5-1360.  

Présentations orales

• March 2018 : Solid-liquid interfaces : Molecular Aspects for Industrial Applications (SLIMAIA) 2018 - (IFP Énergies nouvelles) Paris, France  “A First-Principles Investigation of Fluorination at the TiO2(001)/H2O Solid-Liquid Interface” (Oral Presentation) 
• October 2017 : Multi-scale Materials Under the Nanoscope (M2UN) 2017 - Athens, Greece  “First-principles investigation of the fluorinated anatase TiO2 (001) surface for applications in water-splitting technologies” (Oral Presentation) 
• May 2017 : European Materials Research Society National Meeting - Strasbourg, France  “Interactions of Water with Anatase TiO2 (001) and Amorphous Fluorinated Anatase Interfaces via Density Functional Theory based Molecular Dynamics” (Oral Presentation)