Last updated 2019-08-25 HOME > 研究テーマ



(1) 理論計算手法

(1-1) DFT-MD based redox free energy calculations
(1-2) DFT sampling analysis of solid-liquid interface
(1-3) DFT sampling analysis of solid-solid interface
(1-4) Double QM/MM method for donor-acceptor electron transfer
(1-5) Bias effect for interfaces
(1-6) DFT Van der Waals functional
(1-7) Machine learning approaches for disordered systems.
(1-8) DFT surface microkinetics approach for inhomogeneous catalysts

(2) リチウムイオン二次電池・次世代蓄電池

(2-1) Reductive decomposition of carbonate electrolyte
(2-2) Initial mechanism of SEI(solid electrolyte interphase) formation
(2-3) Highly-concentrated Li-salt electrolyte: Stability against redox reactions.
(2-4) Highly-concentrated Li-salt electrolyte: Fast Li-ion transport mechanism.
(2-5) Space-charge layer effect on oxide cathode - sulphide solid electrolyte.
(2-6) Novel materials for anode of post-lithium-ion batteries
(2-7) Novel Na-ion battery cathode materials
(2-8) Electrolyte behaviour for multivalent-ion batteries

(3) 触媒・光触媒

(3-1) TiO2 / water interfaces
(3-2) Catalytic reactions at diamond electrode / water interfaces
(3-3) Catalytic reactions at CeO2 / Pt particle / water interfaces
(3-4) CH4 activation
(3-5) CO2 reduction

(4) ペロブスカイト太陽電池 (PSC) / 色素増感太陽電池 (DSC)

(4-1) Surface/Interface states of the perovskite materials in PSC
(4-2) Defects migration for aging and hysteresis observed in PSC
(4-3) 3-component interface among TiO2, black dye with acetonitrile electrolyte
(4-4) Black dye adsorption on TiO2 anatase surface
(4-5) Redox potential of Iodide redox mediators.
(4-6) Interface between TiO2 anatase and acetonitrile electrolyte.

(5) Others

(5-1) Defect states in Solild Oxide Fuel Cell (SOFC) materials (CeO2/ZrO2 interface)
(5-2) FMO-LCMO method
(5-3) Non-adiabatic coupling calculations based on linear response TDDFT
(5-4) Real time propagation TDDFT for photoexcitation induced electron-nucleus dynamics
(5-5) Large-scale surface calculations
(5-6) Proton & defects : hydrogen embrittlement, vacancy-hydrogen complex in metal
(5-7) QM/MM simulations for drug design


  • 独自のプリ・ポストプログラムの作成(Fortran, C, python)
  • CPMD, stat-CPMD
  • Quantum Espresso
  • VASP
  • CP2K
  • BigDFT
  • Gaussian16
  • Amber16