Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene
Abstract
Molybdates involving various metal additives play a dominant role in such industrially important catalytic processes as selective oxidation (propene to acrolein) and ammoxidation (propene to acrylonitrile); however, the details of the reaction mechanism and of the surface sites responsible are yet quite uncertain. In order to establish the thermochemistry and detailed mechanistic steps involved with such reactions, we have performed ab initio quantum chemical calculations [generalized valence bond (GVB) and configuration interaction (CI)]. These studies indicate a special importance of multiple surface dioxo Mo sites (possessing two Mo-O double bonds and hence spectator oxo groups) arranged together so as to provide the means for promoting the sequence of transformations.
Additional Information
© 1985 American Chemical Society. Received October 4, 1984. Published in print 13 June 1985. We would like to thank Bob Grasselli, Jim Burrington, and Keith Hall for spirited discussions of various aspects of chemistry on molybdates. We also gratefully acknowledge partial support of this work from the Department of Energy (under a contract with the Jet Propulsion Laboratory) and the Donors of the Petroleum Research Fund of the American Chemical Society. One of the authors (JNA) wishes to acknowledge support in the form of a fellowship from the Fannie and John Hertz Foundation. This chapter is Contribution No. 7101 from the Arthur Amos Noyes Laboratory of Chemical Physics.Additional details
- Eprint ID
- 85619
- Resolver ID
- CaltechAUTHORS:20180404-153846163
- Department of Energy (DOE)
- JPL
- American Chemical Society Petroleum Research Fund
- Fannie and John Hertz Foundation
- Created
-
2018-04-05Created from EPrint's datestamp field
- Updated
-
2021-11-15Created from EPrint's last_modified field
- Series Name
- ACS Symposium Series
- Series Volume or Issue Number
- 279
- Other Numbering System Name
- Arthur Amos Noyes Laboratory of Chemical Physics
- Other Numbering System Identifier
- 7101