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Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
被引:303
作者:
Andersson, MP
Bligaard, T
Kustov, A
Larsen, KE
Greeley, J
Johannessen, T
Christensen, CH
Norskov, JK
[1
]
机构:
[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, NanoDTU, DK-2800 Lyngby, Denmark
[2] Tech Univ Denmark, Dept Chem, Ctr Sustainable & Green Chem, NanoDTU, DK-2800 Lyngby, Denmark
[3] Tech Univ Denmark, Dept Chem Engn, NanoDTU, DK-2800 Lyngby, Denmark
关键词:
alloy;
bimetallic;
methanation;
hydrogenation;
Fischer-Tropsch;
DFT;
design;
screening optimization;
pareto;
D O I:
10.1016/j.jcat.2006.02.016
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Finding the solids that are the best catalysts for a given reaction is a daunting task due to the large number of combinations and structures of multicomponent Surfaces. In addition, it is not only the reaction rate that needs to be optimized: the selectivity. durability. and cost Must also be taken into account. Here we propose a computational screening approach and apply it to design a new metal alloy catalyst for the methanation reaction (CO+3H(2)-> CH4+H2O). (c) 2006 Elsevier Inc. All rights reserved.
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页码:501 / 506
页数:6
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