Simulation of heterogeneous catalysts and catalytic processes using the density functional method
作者： V. A. Nasluzov , E. A. Ivanova-Shor , A. M. Shor , I. V. Yudanov , N. Rösch
DOI: 10.1134/S0023158410060091
关键词:
摘要: The review is devoted to the use of high-level quantum-chemical calculations by density functional method for simulation heterogeneous catalytic systems based on transition metals. following problems are considered: (1) development methods simulating metal particles supported surfaces ionic and covalent oxides; (2) calculation properties individual atoms small clusters adsorbed MgO, α-Al2O3, γ-Al2O3, various modifications SiO2 in pores zeolites; (3) mechanisms hydrogen activation acrolein hydrogenation metallic partially oxidized surface silver; (4) mechanism formation carbon residues upon decomposition methanol nanosized Pd particles.
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sci-hub.se 参考文章(68)
C. Noguera, A. Pojani, F. Finocchi, J. Goniakowski, Stability of Polar Oxide Surfaces Chemisorption and Reactivity on Supported Clusters and Thin Films. pp. 455- 478 ,(1997) , 10.1007/978-94-015-8911-6_16
K Højrup Hansen, T Worren, Sascha Stempel, E Lægsgaard, Marcus Bäumer, H-J Freund, F Besenbacher, I Stensgaard, Palladium Nanocrystals on Al 2 O 3 : Structure and Adhesion Energy Physical Review Letters. ,vol. 83, pp. 4120- 4123 ,(1999) , 10.1103/PHYSREVLETT.83.4120
G. Pacchioni, R. M. Lambert, Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis Kluwer. ,(1997)
Cluster Models for Surface and Bulk Phenomena Springer US. ,(1992) , 10.1007/978-1-4684-6021-6
Computer Simulation of Solids Computer Simulation of Solids. ,vol. 166, ,(1982) , 10.1007/BFB0017927
Shuhui Cai, Konstantin M. Neyman, Anguang Hu, Notker Rösch, Tungsten Atoms and Clusters Adsorbed on the MgO(001) Surface: A Density Functional Study The Journal of Physical Chemistry B. ,vol. 104, pp. 11506- 11514 ,(2000) , 10.1021/JP002538X
Kok Hwa Lim, Zhao-Xu Chen, Konstantin M. Neyman, Notker Rösch, Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies Chemical Physics Letters. ,vol. 420, pp. 60- 64 ,(2006) , 10.1016/J.CPLETT.2005.12.018
Michael Bron, Detre Teschner, Axel Knop-Gericke, Bernd Steinhauer, Andreas Scheybal, Michael Hävecker, Di Wang, Ringo Födisch, Dieter Hönicke, Attila Wootsch, Robert Schlögl, Peter Claus, Bridging the pressure and materials gap: in-depth characterisation and reaction studies of silver-catalysed acrolein hydrogenation Journal of Catalysis. ,vol. 234, pp. 37- 47 ,(2005) , 10.1016/J.JCAT.2005.05.018
Amjad B. Mohammad, Ilya V. Yudanov, Kok Hwa Lim, Konstantin M. Neyman, Notker Rösch, Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species Journal of Physical Chemistry C. ,vol. 112, pp. 1628- 1635 ,(2008) , 10.1021/JP0765190
Ilya V. Yudanov, Riadh Sahnoun, Konstantin M. Neyman, Notker Rösch, Jens Hoffmann, Swetlana Schauermann, Viktor Johánek, Holger Unterhalt, Günther Rupprechter, Jörg Libuda, Hans-Joachim Freund, CO Adsorption on Pd Nanoparticles: Density Functional and Vibrational Spectroscopy Studies Journal of Physical Chemistry B. ,vol. 107, pp. 255- 264 ,(2003) , 10.1021/JP022052B