What Activates the Nitrogen Molecule in Ammonia Synthesis Using Supported Metal Catalysts ? A Quantum-Chemical Model Study

• SUGIMOTO Manabu

  Faculty of Advanced Science and Technology, Kumamoto University, 2-39-1 Kurokami, Chuo-ku, Kumamoto 860-8555, Japan Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan

抄録

The N-N bond breaking of the N₂ molecule on a metal surface is the key process in the ammonia synthesis using heterogeneous catalysts. Herein we discuss electronic factors in the bond cleavage on the basis of electronic-structure calculations. It is shown that the hydrogenation of the end-on coordinated N₂ molecule may play an important role, which may be accompanied by electron transfer from the catalyst to N₂.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 15 (6), 241-243, 2016

  日本コンピュータ化学会

キーワード

• Electronic-structure calculations
• Ammonia synthesis
• Catalysis
• Supported metal catalyst
• Surface adsorption

詳細情報

• CRID: 1390282680155565312
• NII論文ID: 130005399665
• DOI: 10.2477/jccj.2016-0062
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0062/_pdf
• 本文言語コード: en
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