Novel Electrode Materials Based Zn-Air Batteries for Energy Storage: From Fundamental Aspects to System Engineering

• Applicant: Professor Dr. Axel Groß
• Subject Area: Solid State and Surface Chemistry, Material Synthesis
• Term: from 2017 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 349887056

• Final Report Year: 2022

Final Report Abstract

In this project, we have addressed the structures and processes occuring at the cathode of Zn-air batteries by first-principles electronic structure calculations. The cathode has to act as a bifunctional catalyst for both the oxygen reduction and the oxygen evolution reaction. We studied details of the oxygen reduction surfaces on Pt-based catalysts and found that the electrochemical environment matters with respect to the stability of the reaction intermediates. Furthermore, we systematically studied the thermodynamically stable phases of Mn3 O4 and Co3 O4 (111) surfaces have been under operating conditions in a grand-canonical approach. These materials are promising candidates for bifunctional oxygen evolution and oxygen reduction reaction catalysts at the cathode of zinc-air batteries. By considering a broad variety of stoichiometric and non-stochiometric surface terminations, we have derived surface phase diagrams both for gas phase and electrochemical conditions. By analysing the charge, coordination and magnetic moment of the metal atoms we have identified possible surface terminations that could be catalytically active with respect to the oxygen evolution reaction.

Publications

• Interaction between Li, Ultrathin Adsorbed Ionic Liquid Films, and CoO(111) Thin Films: A Model Study of the Solid|Electrolyte Interphase Formation. Chemistry of Materials, 31(15), 5537-5549.
  Buchner, Florian; Forster-Tonigold, Katrin; Kim, Jihyun; Bansmann, Joachim; Groß, Axel & Behm, R. Jürgen
  
• Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-Based Electrodes: A DFT Study. The Journal of Physical Chemistry C, 124(50), 27604-27613.
  Sakong, Sung; Mahlberg, David; Roman, Tanglaw; Li, Mengru; Pandey, Mohnish & Groß, Axel
  
• Model Studies on the Formation of the Solid Electrolyte Interphase: Reaction of Li with Ultrathin Adsorbed Ionic‐Liquid Films and Co3O4(111) Thin Films. ChemPhysChem, 22(5), 441-454.
  Forster‐Tonigold, Katrin; Kim, Jihyun; Bansmann, Joachim; Groß, Axel & Buchner, Florian
  
• Composition and Electronic Structure of Mn 3 O 4 and Co 3 O 4 Cathodes in Zinc–Air Batteries: A DFT Study. The Journal of Physical Chemistry C, 126(5), 2561-2572.
  Juarez, Fernanda; Yin, Hui & Groß, Axel