@techreport{oai:doshisha.repo.nii.ac.jp:00000210,
 author = {白川, 善幸 and Shirakawa, Yoshiyuki and 茂内, 晋 and Shigenai, Shin and 下坂, 厚子 and Shimosaka, Atsuko and 日高, 重助 and Hidaka, Jusuke},
 month = {Jul},
 note = {CO reactions have been demonstrated using a hybrid simulation of quantum chemical (DV‐Xαmethod) and molecular dynamics calculations on Pt metal surface and around grain boundaries of Ni‐YSZ cermet. Band structural changes for CO adsorptions on Pt surface showed a strong interaction between C and Pt atoms. An orverlap between C 2p and Zr 5p orbital on the Ni‐YSZ cermet surface was obtained in the present calculation. However, CO showed a soft adsorption on Ni metal surface. Interatomic potentials for the molecular dynamics simulation were determined by the analysis of electron distributions of CO on the Pt surface. Then,the molecular reacted with O2 and CO2 desorption was simulated., application/pdf},
 title = {Ni-YSZサーメット燃料極粒界近傍におけるCO反応の量子化学計算},
 year = {2004},
 yomi = {シラカワ, ヨシユキ and シゲナイ, シン and シモサカ, アツコ and ヒダカ, ジュウスケ}
}