Chemical Bonding Analysis and Materials Design for Energy-Related Materials

Taku Onishi

Department of Chemistry for Materials, and The center of Ultimate Technology on nano-Electronics, Mie University, Japan


Chemical bonding rule can be applicable to investigate chemical bonding character from obtained molecular orbitals. Previously, the chemical bonging characters on conductive lithium, oxide ion and proton were characterized from chemical bonding rule. In lithium ion-conducting perovskite-type titanium oxide, it was concluded that lithium ion forms ionic bonding. It was demonstrated the thermally stable perovskite-type manganese fluoride exhibits the high lithium ion-conductivity. As the alternative to lithium ion-battery, sodium ion-battery has been much expected, from the viewpoint of its safety and cost. It was discovered that our designed sodium ion-conductor exhibits the high sodium ion-conductivity. It is well known that proton conductor is utilized for electrolyte of solid oxide fuel cell (SOFC). In proton-conducting perovskite-type electrolyte, it was concluded that proton forms covalent bonding with oxygen, and chemical bonding change occurs. Recently, we have performed chemical bonding analysis for helium containing clusters. The new calculation results will be also introduced.


  1. T. Onishi, Adv. Quant. Chem. 64, 31-81 (2012).
  2. T. Onishi, Adv. Quant. Chem. 70, 31-67 (2015).
  3. T. Onishi, Int. J. Quant. Chem. 109, 3659-3665 (2009).
  4. T. Onishi, Int. J. Quant. Chem. 112, 3777-3781 (2012).
  5. T. Onishi, T. Helgaker, Prog. Theor. Chem. Phys. 27, 233-248 (2013).
  6. T. Onishi, QSCP-XIX; J. Chin. Chem. Soc. (Taipei), in press.