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.
引用
收藏
页码:501 / 506
页数:6
相关论文
共 34 条
[31]   Partial oxidation of methane to syngas over glow discharge plasma treated Ni-Fe/Al2O3 catalyst [J].
Wang, JG ;
Liu, CJ ;
Zhang, YP ;
Yu, KL ;
Zhu, XL ;
He, F .
CATALYSIS TODAY, 2004, 89 (1-2) :183-191
[32]   Competitive CO and CO2 methanation over supported noble metal catalysts in high throughput scanning mass spectrometer [J].
Yaccato, K ;
Carhart, R ;
Hagemeyer, A ;
Lesik, A ;
Strasser, P ;
Volpe, AF ;
Turner, H ;
Weinberg, H ;
Grasselli, RK ;
Brooks, C .
APPLIED CATALYSIS A-GENERAL, 2005, 296 (01) :30-48
[33]   Physicochemical and catalytic properties of iron-promoted Raney-nickel catalysts obtained by mechanical alloying [J].
Zeifert, BH ;
Salmones, J ;
Hernández, JA ;
Reynoso, R ;
Nava, N ;
Cabañas-Moreno, JG ;
Aguilar-Ríos, G .
CATALYSIS LETTERS, 1999, 63 (3-4) :161-165
[34]   The effect of atomic steps on adsorption and desorption of CO on Ru(109) [J].
Zubkov, T ;
Morgan, GA ;
Yates, JT ;
Kühlert, O ;
Lisowski, M ;
Schillinger, R ;
Fick, D ;
Jänsch, HJ .
SURFACE SCIENCE, 2003, 526 (1-2) :57-71