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J-GLOBAL ID：201502206768149698   Reference number：15A0983601

First-Principles Study of the Adsorption/Dissociation Reactions of Water on a Fe- and Co-Al₂O₄ Cluster

Fe-及びCo-Al₂O₄クラスタ上における水の吸着/解離反応に関する第一原理研究

Author (6)： MISAWA Masaaki (Dep. of Physics, Graduate School of Sci. and Technol., Kumamoto Univ.) ,  KOURA Akihide (Dep. of Physics, Graduate School of Sci. and Technol., Kumamoto Univ.) ,  SHIMOJO Fuyuki (Dep. of Physics, Graduate School of Sci. and Technol., Kumamoto Univ.) ,  K. KALIA Rajiv (Collaboratory for Advanced Computing and Simulations, Univ. of Southern California) ,  NAKANO Aiichiro (Collaboratory for Advanced Computing and Simulations, Univ. of Southern California) ,  VASHISHTA Priya (Collaboratory for Advanced Computing and Simulations, Univ. of Southern California)
Material： e-Journal of Surface Science and Nanotechnology (Web)  (表面科学とナノテクノロジー)
Volume： 13  Page： 410-412 (J-STAGE)  Publication year： 2015 
JST Material Number： U0016A  ISSN： 1348-0391  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Abstract/Point： The hercynite cycle is one of ...

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Thesaurus term： water molecule ,  *iron compound ,  *cobalt compound ,  *aluminum compound ,  molecular cluster ,  *Adsorption ,  dissociation ,  *first principle ,  *molecular dynamics ,  quantum theory ,  hydrogen evolution reaction ,  aluminate ,  synthetic mineral ,  *oxidation-reduction reaction ,  Computer Simulation ,  active site ,  surface reaction ,  solid-liquid interface ,  density functional method ,  *metal oxide ,  electronic state ,  reaction mechanism ,  magnetic moment ,  cycle reaction ,  complex oxide ,  Molecular Dynamics Simulation ,  quantum dynamics ,  computer application ,  utilization
Semi thesaurus term： ヘルシナイト ,  ヘルシナイト酸化還元サイクル ,  first-principles molecular dynamics

JST classification (2)： Other noncatalytic reactions  (CB06070U) ,  Solid-liquid interface  (CB12050B)

Reference (12)：

• [1] J. R. Scheffe, J. Li, and A. W. Weimer, Int. J. Hydrogen Energy 35, 3333 (2010).
• [2] C. L. Muhich, B. W. Evanko, K. C. Weston, P. Lichty, X. Liang, J. Martinek, C. B. Musgrave, and A. W. Weimer, Science 341, 540 (2013).
• [3] M. Roeb and C. Sattler, Science 341, 470 (2013).
• [4] J. R. Scheffe and A. Steinfeld, Materials Today 17, 341 (2014).
• [5] F. Shimojo, A. Nakano, R, K. Kalia, and P. Vashishta, Phys. Rev. E 77, 066103 (2008).

Terms in the title (8)： Fe ,  CO ,  クラスタ ,  水 ,  吸着 ,  解離反応 ,  第一原理 ,  研究