CaltechAUTHORS
  A Caltech Library Service

Detailed reaction mechanisms for selective heterogeneous catalysis of alkanes to oxygenates

Goddard, William A. (2014) Detailed reaction mechanisms for selective heterogeneous catalysis of alkanes to oxygenates. In: 247th ACS National Meeting & Exposition, March 16-20, 2014, Dallas, TX. http://resolver.caltech.edu/CaltechAUTHORS:20140505-160741606

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item: http://resolver.caltech.edu/CaltechAUTHORS:20140505-160741606

Abstract

We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the catalytic activation and functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide. We find a complete mechanism for all steps of the reaction, leading to an overall activation barrier less than 22 kcal/mol. In addn. we will report the mechanism for activation of propane to acryonitrile on the MoVNbTeOx ammoxidn. catalysts.


Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription
https://www.acs.org/content/acs/en/meetings/spring-2014.htmlOrganizationConference Website
Additional Information:© 2014 American Chemical Society.
Record Number:CaltechAUTHORS:20140505-160741606
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20140505-160741606
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:45508
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:05 May 2014 23:32
Last Modified:05 May 2014 23:32

Repository Staff Only: item control page