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Including lateral interactions into microkinetic models of catalytic reactions

Anders Hellman (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; K. Honkala
Journal of Chemical Physics (0021-9606). Vol. 127 (2007), 19, p. 6.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: STATISTICAL THERMODYNAMICS, HETEROGENEOUS CATALYSIS, METHANOL, DECOMPOSITION, AMMONIA-SYNTHESIS, 1ST-PRINCIPLES, SELECTIVITY



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Denna post skapades 2008-12-10. Senast ändrad 2015-03-30.
CPL Pubid: 80907

 

Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)

Ämnesområden

Energi
Materialvetenskap
Nanovetenskap och nanoteknik
Transport
Teknisk fysik

Chalmers infrastruktur