Towards the computational design of solid catalysts
作者： J. K. Nørskov , T. Bligaard , J. Rossmeisl , C. H. Christensen
DOI: 10.1038/NCHEM.121
关键词: Biochemical engineering 、 Reaction mechanism 、 Physical chemistry 、 Catalysis 、 Chemical reaction 、 Active surface 、 Chemistry 、 Sabatier principle 、 Computational design 、 Reduction (complexity) 、 Density functional theory
摘要: Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using …
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Claus J. H. Jacobsen, Søren Dahl, Bjerne S. Clausen, Sune Bahn, Ashildur Logadottir, Jens K. Nørskov, Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts Journal of the American Chemical Society. ,vol. 123, pp. 8404- 8405 ,(2001) , 10.1021/JA010963D
Hervé Toulhoat, Pascal Raybaud, Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors Journal of Catalysis. ,vol. 216, pp. 63- 72 ,(2003) , 10.1016/S0021-9517(02)00118-5
Robert L. Brainard, Cynthia G. Peterson, Robert J. Madix, Surface-mediated isomerization and oxidation of allyl alcohol on copper(110) Journal of the American Chemical Society. ,vol. 111, pp. 4553- 4561 ,(1989) , 10.1021/JA00195A003
Peter Strasser, Qun Fan, Martin Devenney, W. Henry Weinberg, Ping Liu, Jens K. Nørskov, High throughput experimental and theoretical predictive screening of materials : A comparative study of search strategies for new fuel cell anode catalysts Journal of Physical Chemistry B. ,vol. 107, pp. 11013- 11021 ,(2003) , 10.1021/JP030508Z
Poul L Hansen, Jakob B Wagner, Stig Helveg, Jens R Rostrup-Nielsen, Bjerne S Clausen, Henrik Topsøe, Atom-Resolved Imaging of Dynamic Shape Changes in Supported Copper Nanocrystals Science. ,vol. 295, pp. 2053- 2055 ,(2002) , 10.1126/SCIENCE.1069325
Robert L. Brainard, Robert J. Madix, Oxidation of tert-butyl alcohol to isobutylene oxide on a silver(110) surface: the role of unactivated carbon-hydrogen bonds in product selectivity Journal of the American Chemical Society. ,vol. 111, pp. 3826- 3835 ,(1989) , 10.1021/JA00193A012
Jan Rossmeisl, Egill Skúlason, Mårten E. Björketun, Vladimir Tripkovic, Jens K. Nørskov, Modeling the electrified solid-liquid interface Chemical Physics Letters. ,vol. 466, pp. 68- 71 ,(2008) , 10.1016/J.CPLETT.2008.10.024
D GOODMAN, Kinetics of the hydrogenation of CO over a single crystal nickel catalyst Journal of Catalysis. ,vol. 63, pp. 226- 234 ,(1980) , 10.1016/0021-9517(80)90075-5
Angelos Michaelides, Z.-P. Liu, C. J. Zhang, Ali Alavi, David A. King, P. Hu, Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. Journal of the American Chemical Society. ,vol. 125, pp. 3704- 3705 ,(2003) , 10.1021/JA027366R
Florian Eder, Johannes A. Lercher, Alkane sorption in molecular sieves: The contribution of ordering, intermolecular interactions, and sorption on Brønsted acid sites Zeolites. ,vol. 18, pp. 75- 81 ,(1997) , 10.1016/S0144-2449(96)00127-3