In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane
- Creators
- Cheng, Mu-Jeng
- Goddard, William A., III
Abstract
We used density functional theory quantum mechanics with periodic boundary conditions to determine the atomistic mechanism underlying catalytic activation of propane by the M1 phase of Mo-V-Nb-Te-O mixed metal oxides. We find that propane is activated by Te═O through our recently established reduction-coupled oxo activation mechanism. More importantly, we find that the C–H activation activity of Te═O is controlled by the distribution of nearby V atoms, leading to a range of activation barriers from 34 to 23 kcal/mol. On the basis of the new insight into this mechanism, we propose a synthesis strategy that we expect to form a much more selective single-phase Mo-V-Nb-Te-O catalyst.
Additional Information
© 2015 American Chemical Society. ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Received: July 7, 2015. Publication Date (Web): September 30, 2015. This work was supported by the National Science Foundation (CHE-1214158). We thank Robert Grasselli for many helpful discussions and Johannes Lercher for pointing out the importance of ODH to convert the ethane from fracking. Wet hank Dr. Robert Nielsen and Dr. Ross Fu for helpful discussions. The authors declare no competing financial interest.Attached Files
Published - jacs_2E5b07073.pdf
Supplemental Material - ja5b07073_si_001.pdf
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Additional details
- Eprint ID
- 61256
- Resolver ID
- CaltechAUTHORS:20151019-111246285
- CHE-1214158
- NSF
- Created
-
2015-10-19Created from EPrint's datestamp field
- Updated
-
2021-11-10Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 1120