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J-GLOBAL ID：201802266231026277   Reference number：18A0794032

First-principles calculation of activity and selectivity of the partial oxidation of ethylene glycol on Fe(0 0 1), Co(0 0 0 1), and Ni(1 1 1)

Fe(001),Co(0001)及びNi(111)上のエチレングリコールの部分酸化の活性及び選択性の第一原理計算【JST・京大機械翻訳】

Author (9)： Ozawa Nobuki (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan) ,  Ozawa Nobuki (Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan) ,  Chieda Shigeki (Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan) ,  Higuchi Yuji (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan) ,  Higuchi Yuji (Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan) ,  Takeguchi Tatsuya (Department of Chemistry and Bioengineering, Faculty of Engineering, Iwate University, 4-3-5 Ueda, Morioka 020-8551, Japan) ,  Yamauchi Miho (International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan) ,  Kubo Momoji (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan) ,  Kubo Momoji (Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan)
Material： Journal of Catalysis  (J Catal)
Volume： 361  Page： 361-369  Publication year： 2018 
JST Material Number： H0480A  ISSN： 0021-9517  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： To recycle ethylene glycol (HO...

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Thesaurus term： anode ,  activation energy ,  *partial oxidation ,  catalyst ,  *oxidation ,  C-H bond ,  catalytic activity ,  complete oxidation ,  *ab initio calculation ,  Alkaline Fuel Cell ,  aliphatic alcohol ,  diol
Semi thesaurus term： アルカリ燃料電池 , 【Automatic Indexing@JST】

Author keywords (5)： First-principles calculation ,  Alkaline fuel cell ,  Selective oxidation ,  Ethylene glycol ,  Transition-metal surface

JST classification (1)： Nobel metal catalysts  (CB06122I)

Substance index (1)： Ethylene glycol

Terms in the title (7)： Fe ,  CO ,  Ni ,  エチレングリコール ,  部分酸化 ,  活性 ,  第一原理計算