Density Functional Theory Study of Iron and Cobalt Carbides for Fischer-Tropsch Synthesis
作者： Jun Cheng , P. Hu , Peter Ellis , Sam French , Gordon Kelly
DOI: 10.1021/JP908482Q
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摘要: Carbides are important phases in heterogeneous catalysis. However, the understanding of carbide phases is inadequate: Fe and Co are the two commercial catalysts for Fischer− Tropsch (FT) synthesis, and experimental work showed that Fe carbide is the active phase in FT synthesis, whereas the appearance of Co carbide is considered as a possible deactivation cause. To understand very different catalytic roles of carbides, all the key elementary steps in FT synthesis, that is, CO dissociation, C1 hydrogenation, and C1+ C1 …
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Qingfeng Ge, Matthew Neurock, Adsorption and Activation of CO over Flat and Stepped Co Surfaces: A First Principles Analysis Journal of Physical Chemistry B. ,vol. 110, pp. 15368- 15380 ,(2006) , 10.1021/JP060477I
Jun Cheng, P. Hu, Peter Ellis, Sam French, Gordon Kelly, C. Martin Lok, An Energy Descriptor To Quantify Methane Selectivity in Fischer-Tropsch Synthesis: A Density Functional Theory Study Journal of Physical Chemistry C. ,vol. 113, pp. 8858- 8863 ,(2009) , 10.1021/JP901075E
I.M. Ciobı̂că, G.J. Kramer, Q. Ge, M. Neurock, R.A. van Santen, Mechanisms for Chain Growth in Fischer–Tropsch Synthesis over Ru(0001) Journal of Catalysis. ,vol. 212, pp. 136- 144 ,(2002) , 10.1006/JCAT.2002.3742
V. P. Zhdanov, J. Pavlíček, Z. Knor, Preexponential Factors for Elementary Surface Processes Catalysis Reviews-science and Engineering. ,vol. 30, pp. 501- 517 ,(1988) , 10.1080/01614948808071752
Guozhu Bian, Tetsuya Nanba, Naoto Koizumi, Muneyoshi Yamada, Changes in microstructure of a reduced cobalt catalyst during performing FT synthesis from syngas determined by in situ high-pressure syngas adsorption Journal of Molecular Catalysis A-chemical. ,vol. 178, pp. 219- 228 ,(2002) , 10.1016/S1381-1169(01)00340-5
Changjun Zhang, Peijun Hu, Ali Alavi, A general mechanism for CO oxidation on close-packed transition metal surfaces Journal of the American Chemical Society. ,vol. 121, pp. 7931- 7932 ,(1999) , 10.1021/JA991475X
A. Michaelides, P. Hu, Insight into microscopic reaction pathways in heterogeneous catalysis Journal of the American Chemical Society. ,vol. 122, pp. 9866- 9867 ,(2000) , 10.1021/JA0011919
Jun Cheng, P. Hu, Peter Ellis, Sam French, Gordon Kelly, C. Martin Lok, Bronsted-Evans-Polanyi relation of multistep reactions and volcano curve in heterogeneous catalysis Journal of Physical Chemistry C. ,vol. 112, pp. 1308- 1311 ,(2008) , 10.1021/JP711191J
Norman Troullier, José Luís Martins, Efficient pseudopotentials for plane-wave calculations Physical Review B. ,vol. 43, pp. 1993- 2006 ,(1991) , 10.1103/PHYSREVB.43.1993
B. Jager, R. Espinoza, Advances in low temperature Fischer-Tropsch synthesis Catalysis Today. ,vol. 23, pp. 17- 28 ,(1995) , 10.1016/0920-5861(94)00136-P