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

来源：

JOURNAL OF CATALYSIS | 2006年 / 239卷 / 02期

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.

引用

页码：501 / 506

页数：6

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