Insights into ammonia synthesis from first-principles

被引：34
|
作者：
Hellman, A.
Honkala, K.
Remediakis, I. N.
Logadottir, A.
Carlsson, A.
Dahl, S.
Christensen, C. H.
Norskov, J. K.
机构：
[1] Haldor Topsoe Res Labs, DK-2800 Lyngby, Denmark
[2] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark
[3] Tech Univ Denmark, Dept Chem, Ctr Sustainable & Green Chem, DK-2800 Lyngby, Denmark
来源：
SURFACE SCIENCE | 2006年 / 600卷 / 18期
关键词：
density functional theory; Monte Carlo simulations; catalysis; surface chemical reaction; ruthenium; NH3; synthesis;
D O I：
10.1016/j.susc.2005.11.070
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：
A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH3 productivity between the model and the experiment. In addition, macro-properties, such as apparent activation energies and reaction orders, are calculated from the first-principles model. Our analysis shows that the reaction order of N-2 is unity under all considered conditions, whereas the reaction orders of H-2 and NH3 depend on reaction conditions. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：4264 / 4268
页数：5
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