@techreport{oai:doshisha.repo.nii.ac.jp:00000163,
 author = {藤原, 健太 and Fujiwara, Kenta and 白川, 善幸 and Shirakawa, Yoshiyuki and 下坂, 厚子 and Shimosaka, Atsuko and 日高, 重助 and Hidaka, Jusuke},
 month = {Jul},
 note = {Hydrogen reactions have been investigated using a quantum chemical (DV-Xa method) calculation around grain boundaries of Ni-YSZ cermet. The hydrogen atom reacted at a Ni interface and became a proton with electron transfer estimated from net charge distributions. Calculation results of overlap population between Ni and H supported a strong interaction on Ni-H. The proton was expected to move for YSZ side. At the YSZ interface, water molecules created by the proton and oxygen conducting through vacancies in YSZ. The reaction was also evaluated from results of overlap population, net charges and band structures., application/pdf},
 title = {Ni-YSZサーメット燃料極における電荷移動シミュレーション},
 year = {2005},
 yomi = {フジワラ, ケンタ and シラカワ, ヨシユキ and シモサカ, アツコ and ヒダカ, ジュウスケ}
}