Ni이 첨가된 $MnO_2$ 산화물전극의 전자상태 계산

Calculation of Electronic State of MnO2 Oxide Electode Having Ni Additive

  • 이동윤 (한국전기연구원 전자기소자연구그룹) ;
  • 김봉서 (한국전기연구원 전자기소자연구그룹) ;
  • 송재성 (한국전기연구원 전자기소자연구그룹)
  • Lee, Dong-Yoon (Electric and Magnetic Devices Group of Korea Electrotechnology Research Institute) ;
  • Kim, Bong-Seo (Electric and Magnetic Devices Group of Korea Electrotechnology Research Institute) ;
  • Song, Jae-Sung (Electric and Magnetic Devices Group of Korea Electrotechnology Research Institute)
  • 발행 : 2002.07.10

초록

$MnO_2$ is used for the oxide electrode of electrochemical equipments because of its good electric conductivity and low oxygen overpotential. The effect of additives on the properties of $MnO_2$ has been investigated to enhance the electric conductivity and the stability in an acid solution. In this research, the effect of Ni addition on ${\beta}-MnO_2$ was studied by the theoretical quantum chemical method. The calculation was carried out by the discrete variation $X{\alpha}$ method, which is a sort of the first principle method and use Hatre-Fock-Slater approximation. The electron energy level, the density of state, the bond overlap population, the charge density distribution and the net ionic transfer between cations and anions were calculated and discussed. The used cluster model was $(Mn_{10}NiO_{44})^{-44}$.

키워드