Reaction of ethylene molecules with a nickel cluster: <i>ab initio</i> molecular dynamics study

• Shimamura Kohei

  Graduate School of Science and Technology, Kumamoto University

• Arifin Rizal

  Graduate School of Science and Technology, Kumamoto University

• Oguri Tomoya

  Department of Materials Engineering, The University of Tokyo

• Shibuta Yasushi

  Department of Materials Engineering, The University of Tokyo

• Ohmura Satoshi

  Research Center for Condensed Matter Physics, Hiroshima Institute of Technology

• Shimojo Fuyuki

  Graduate School of Science and Technology, Kumamoto University

• Yamaguchi Shu

  Department of Materials Engineering, The University of Tokyo

抄録

The reaction of ethylene molecules with a Ni cluster was investigated by ab initio molecular simulations. We found that hydrogen atoms on the Ni cluster hamper dehydrogenation of ethylene molecules, which implies that carbon atoms are not supplied into the Ni cluster when the number of the hydrogen atoms is saturated. However, the hydrogen atoms were removed from the cluster by producing hydrogen molecules and carbon atoms are continuously supplied. This fact suggests that the production of the hydrogen molecules determines the rate of supplying carbon atoms. We investigated activation energies to form the hydrogen molecules on the Ni cluster, and discussed the mechanism of efficient removal of the hydrogen atoms.

収録刊行物

• Transactions of the Materials Research Society of Japan

  Transactions of the Materials Research Society of Japan 40 (3), 215-218, 2015

  一般社団法人 日本MRS

キーワード

• ethylene molecule
• nickel cluster
• carbon nanotube
• dehydrogenation
• hydrogen molecule

詳細情報

• CRID: 1390001205511870848
• NII論文ID: 130005096536
• DOI: 10.14723/tmrsj.40.215
• ISSN: 21881650
• ISSN: 13823469
• Web Site: https://www.jstage.jst.go.jp/article/tmrsj/40/3/40_215/_pdf
• 本文言語コード: en
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