触媒反応

DAM concept
　固体触媒は古くから『魔法の石』と呼ばれ、非常に有用でありながら、 その触媒作用の本質の多くは未だ謎に包まれています。 私達は様々な金属表面における触媒反応の謎を理論の力で解明してきました。
 
　図は、金属表面触媒反応を研究する理論?Dipped adcluster model(DAM) の概念図です。 これを用いて、金属による触媒反応や光触媒反応の理論的研究を行っています。
 
References
  • Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface, H. Nakatsuji, J. Chem. Phys., 87(8), 4995-5001 (1987).
  • Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface: Image Force Correction and Applications to Pd-O2 Adclusters, H. Nakatsuji, H. Nakai, and Y. Fukunishi, J. Chem. Phys., 95(1), 640-647 (1991).
  • Dipped Adcluster Model for Chemisorption and Catalytic Reactions, H. Nakatsuji, Progress in Surface Science, Vol. 54, p. 1-68 (1997).
  • Theoretical Study on Molecular and Dissociative Chemisorptions of an O2 Molecule on an Ag Surface: Dipped Adcluster Model Combined with SAC-CI Method, H. Nakatsuji and H. Nakai, Chem. Phys. Lett., 174(3,4), 283 (1990).
  • Theoretical Studies on the Catalytic Activity of Ag Surface for the Oxidation of Olefins, H. Nakatsuji, Z. M. Hu, and H. Nakai, Intern. J. Quantum. Chem., 65, 839-855 (1997).
  • Electron Transfer and Back-Transfer in the Partial Oxidation of Ethylene on an Ag Surface: Dipped Adcluster Model Study, H. Nakatsuji, K. Takahashi, and Z.M Hu, Chem. Phys. Lett., 277(5,6), 551-557 (1997).
  • Activation of O2 on Cu, Ag, and Au Surfaces for the Epoxidation of Ethylene: Dipped Adcluster Model Study, H. Nakatsuji, Z. M. Hu, H. Nakai and K. Ikeda, Surf. Sci., 387 328-341 (1997).
  • Mechanism of the Hydrogenation of CO2 to Methanol on a Cu(100) Surface: Dipped Adcluster Model Study, Z. M. Hu, K. Takahashi, and H. Nakatsuji, Sur. Sci., 442,(1), 90-106 (1999).
  • Mechanism of Methanol Synthesis on Cu(100) and Zn/Cu(100) Surfaces: Comparative Dipped Adcluster Model Study, H. Nakatsuji and Zhen-Ming Hu, Intern. J. Quantum Chem., 77, 341-349 (2000).
  • Theoretical Surface Spectroscopy of NO on the Pt(111) Surface with the DAM (Dipped Adcluster Model) and the SAC-CI Method, H. Nakatsuji, N. Matsumune, and K. Kuramoto, J. Chem. Theo. Comp. 1, 239-247 (2005).