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Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene

Allison, Janet N. and Goddard, William A., III (1985) Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene. In: Solid State Chemistry in Catalysis. ACS Symposium Series. No.279. American Chemical Society , Washington, DC, pp. 23-36. ISBN 9780841209152. http://resolver.caltech.edu/CaltechAUTHORS:20180404-153846163

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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.


Item Type:Book Section
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/bk-1985-0279.ch002DOIArticle
https://pubs.acs.org/doi/abs/10.1021/bk-1985-0279.ch002PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
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.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
JPLUNSPECIFIED
American Chemical Society Petroleum Research FundUNSPECIFIED
Fannie and John Hertz FoundationUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics7101
Record Number:CaltechAUTHORS:20180404-153846163
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20180404-153846163
Official Citation:Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene JANET N. ALLISON and WILLIAM A. GODDARD III Solid State Chemistry in Catalysis. June 13, 1985 , 23-36 DOI:10.1021/bk-1985-0279.ch002
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85619
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:05 Apr 2018 20:59
Last Modified:05 Apr 2018 20:59

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