Including lateral interactions into microkinetic models of catalytic reactions
Artikel i vetenskaplig tidskrift, 2007

In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis. (c) 2007 American Institute of Physics.

STATISTICAL THERMODYNAMICS

AMMONIA-SYNTHESIS

METHANOL

HETEROGENEOUS CATALYSIS

DECOMPOSITION

SELECTIVITY

1ST-PRINCIPLES

Författare

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

K. Honkala

Danmarks Tekniske Universitet (DTU)

Jyväskylän Yliopisto

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 127 19 6-

Styrkeområden

Nanovetenskap och nanoteknik

Transport

Energi

Materialvetenskap

Ämneskategorier

Annan teknik

DOI

10.1063/1.2790885

Mer information

Senast uppdaterat

2018-02-28