Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology


LAST UPDATE 2021/06/03

  • 研究者氏名
    Researcher Name

    シシキン・マキシム Maxim SHISHKIN
    特任助教 Specially appointed assistant professor
  • 所属
    Professional Affiliation

    Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology

    Molecular functions
  • 研究キーワード
    Research Keywords

    ab initio calculations
    phase stability
    reaction energy
    structure design
Research Subject

Design of novel electrode and electrolyte materials for fuel cells and electrolysis applications

研究の背景 Background

Further development of fuel cell technology requires enhancement of several important properties including higher catalytic activity of electrode materials, greater stability under operating conditions and lower cost of constituent parts. Additionally, hydrogen production via water electrolysis also requires higher stability of materials, employed for design of solid alkaline water electrolysis cells. Experimental development of fuel cells and hydrogen production is expected to be complimented by computational modeling within this project.

研究の目標 Outcome

This work aims at computational search for novel cathode structures (e.g. Pt-containing alloys), featured by a higher activity as compared to conventional pure Pt structures, higher stability, caused by the absence of carbon support, easily corroded under operating conditions and lower cost (due to alloying with less expensive metals). Also, effects of flourination on the design of stable membranes, used in water electrolysis will be studied computationally.

研究図Research Figure

Fig.1. Bulk determination is necessary for analysis of surfaces, needed for nanoparticle design.  

Fig.2. The stable surfaces with low free energies should be found.

Fig.3. Nanoparticles are designed based on the data provided in two previous stages (Fig. 1 and 2).

文献 / Publications

J. Phys. Chem. C 125, 1531 (2021). J. Chem. Phys. 154, 114709 (2021). J. Chem. Phys. 151, 024102 (2019). Chem. Record 19, 779 (2019). Chem. Mater. 30,1257 (2018).J. Phys. Chem. C 121, 20067 (2017). J. Phys. C 29, 215701 (2017). Phys. Rev. B 93, 085135 (2016)