Kiel Nano, Surface and Interface Science (KiNSIS)

Axel Gross (Ulm): Challenges in the theoretical description of electrochemical energy storage and conversion

31.01.2017 ab 12:15

Max-Planck-Hörsaal (LS13-R.8), Physikzentrum


In spite of its technological relevance in the energy conversion and storage, our knowledge about the microscopic structure of electrochemical electrode-electrolyte interfaces and electrical double layers is still rather limited. The theoretical description of these interfaces from first principles is hampered by three facts:

  1. In electrochemistry, structures and properties of the electrodeelectrolyteinterfaces are governed by the electrode potential which adds considerable complexity to the theoretical treatment since charged surfaces have to be considered.
  2. The theoretical treatment of processes at solid-liquid interfaces includes a proper description of the liquid which requires to determine free energies instead of just total energies. This means that computationally expensive statistical averages have to be performed.
  3. Electronic structure methods based on density functional theory (DFT) combine numerical efficiency with a satisfactory accuracy. However, there are severe shortcomings of the DFT description of liquids, in particular water, using current functionals.

Despite these obstacles, there has already significant progress been made in the first-principles modeling of electrochemical electrode-electrolyte interfaces. In this contribution, I will present our attempts to contribute to this progress by systematically increasing the complexity of the considered systems [1]. Different approaches to describe aqueous electrolytes at electrodes using first-principles calculations will be compared: the electrolyte can be described either as a thermodynamic reservoir or using implicit of explicit solvent models [2,3]. The equilibrium coverage of specifically adsorbed anions such as halides will be addressed which is an integral part of the realistic modeling of electrochemical double layers [2]. Furthermore, the modelling of electrocatalytic reactions occurring in fuel cells [3] will be presented. Finally, first attempts to model structures and processes in batteries using electronic structure calculations will be presented.

[1] N. Hörmann, M. Jaeckle, F. Gossenberger, T. Roman, K. Forster-Tonigold, M. Naderian, S. Sakong, and A. Groß, Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer, J. Power Sources 275, 531-538 (2015).

[2] F. Gossenberger, T. Roman and A. Groß , Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective, Electrochim. Acta 216, 152-159 (2016).

[3] S. Sakong and Axel Groß, The importance of the electrochemical environment in the electrooxidation of methanol on Pt(111), ACS Catal. 6, 5575 (2016).

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