Combinatorial computational chemistry approach to the design of cathode materials for a lithium secondary battery

Ken Suzuki, Yoshinori Kuroiwa, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


Combinational chemistry is an efficient technique to find materials with novel properties by synthesizing and screening a large number of compounds in a short time. Recently, we introduced the concept of combinational approach into computational chemistry and proposed a novel approach, "combinatorial computational chemistry". In the present study, we applied combinatorial computational chemistry to investigate the structural properties of lithium transition metal oxides, LiMO 2 (M = 3d transitional metal), with a layered rocksalt structure. LiMO 2 is a promising material as positive electrodes in rechargeable lithium batteries. Density functional calculations on periodic models were performed to investigate the structural properties of LiCoO 2 , LiNiO 2 , and doped LiNiO 2 , revealing that the poor charge-discharge cyclic reversibility of LiNiO 2 resulted from the large change in the structure due to the difference in the bond length between Ni 3+ -O and Ni 4+ -O. The analysis of the structural properties of Li 0.66 Ni 0.5 Me 0.5 O 2 (Me = dopant) revealed that doping with Co decreased the change in the structure of LiNiO 2 during cycling. Doping of Ni with Al was also found to stabilize LiNiO 2 .

Original languageEnglish
Pages (from-to)313-318
Number of pages6
JournalApplied Surface Science
Issue number3-4
Publication statusPublished - 2002 Apr 28


  • Cathode material
  • Combinatorial computational chemistry
  • Density functional calculation
  • Lithium secondary battery
  • Lithium transition metal oxide

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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