Journal
JOURNAL OF CATALYSIS
Volume 205, Issue 2, Pages 382-387Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1006/jcat.2001.3442
Keywords
ammonia synthesis; volcano curve; microkinetic model; density functional theory; optimal catalyst curves; reactor design; catalyst selection
Categories
Ask authors/readers for more resources
For ammonia synthesis catalysts a volcano-type relationship has been found experimentally. We demonstrate that by combining density functional theory calculations with a microkinetic model the position of the maximum of the volcano curve is sensitive to the reaction conditions. The catalytic ammonia synthesis activity, to a first approximation, is a function only of the binding energy of nitrogen to the catalyst. Therefore, it is possible to evaluate which nitrogen binding energy is optimal under given reaction conditions. This leads to the concept of optimal catalyst curves, which illustrate the nitrogen binding energies of the optimal catalysts at different temperatures, pressures, and synthesis gas compositions. Using this concept together with the ability to prepare catalysts with desired binding energies it is possible to optimize the ammonia process. In this way a link between first-principle quantum mechanical calculations of gas-surface interactions, reactor design, and catalyst selection has been established for the first time. (C) 2002 Elsevier Science.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available