Author : Rainee VanNatter
Publisher :
ISBN 13 :
Total Pages : 414 pages
Book Rating : 4.:/5 (724 download)
Book Synopsis Active Site Models for High Temperature Water Gas Shift Reaction Over Iron Oxide Catalysts by : Rainee VanNatter
Download or read book Active Site Models for High Temperature Water Gas Shift Reaction Over Iron Oxide Catalysts written by Rainee VanNatter and published by . This book was released on 2011 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemical calculations and microkinetic modeling were carried out to study the water gas shift reaction over iron oxide catalysts. Cluster models corresponding to potential active sites on (100), (110), and (111) surfaces of an Fe3O4 crystal were generated, and the mechanistic thermochemistry of water-gas shift studied by computational chemistry using these model surfaces. At the same time, microkinetic modelling was being used to study various proposed water gas shift mechanisms. These two sets of information were then compared to discriminate between potential reaction mechanisms and catalyst surface structures. Further studies were carried out with copper promoted catalyst clusters in an attempt to see if the clusters would predict the effect of copper on the reaction kinetics.