Interface Electrochemistry (IEC) Group
Research Center for Energy and
Environmental Materials (GREEN),
National Institute for Materials Science (NIMS)


(1) Theoretical/computational/data science methods

  • (1-1) Density Functional Theory (DFT)-based molecular dynamics (MD) sampling of electrochemical reactions and ionics
  • (1-2) Bias effect for interfaces
  • (1-3) Machine learning approaches for disordered systems (ex. heterogeneous interface CALYPSO method)
  • (1-4) Advanced MD methods (ex. Non-equilibrium MD)
  • (1-5) Revisit the classical electrochemistry as well as ionics theories with DFT viewpoints.

(2) Li-ion battery & next-generation batteries

  • (2-1) Issues related to the advanced Li-ion batteries: deposition/disolution, dendrite, SEI, concentrated electrolyte, electron and ion transfer at interfaces
  • (2-2) Issues related to next-generation batteries: Na-ion, Mg-ion
  • (2-3) Issues for solid-state batteries: interfacial electron and ion transfer, coating layer, ionics, ionic correlation
  • (2-4) Machine-learning potential and machine-learning approach to the descriptors on ion transport and degradation
  • (2-5) For utlization of organic materials for batteries

(3) Catalyst, solar cell, fuel cell

  • (3-1) Catalytic reactions at oxide surfaces/interfaces (H2O, H2, O2, NH3, N2, CH4, CO2)
  • (3-2) Microkinetic analysis of heterogeneous catalysts
  • (3-3) Surface/Interface states and ion transport in the photovoltaic perovskite materials

Codes used

  • Development of in-house codes, pre/post codes (Fortran, C, python)
  • CPMD, stat-CPMD, CP2K
  • VASP
  • Quantum Espresso
  • Gaussian