CaltechAUTHORS
  A Caltech Library Service

Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes

Gaffney, Anne M. and An, Qi and Goddard, William A. and Diao, Weijian and Glazoff, Michael V. (2020) Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes. Topics in Catalysis . ISSN 1022-5528. (In Press) https://resolver.caltech.edu/CaltechAUTHORS:20200714-103552697

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

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20200714-103552697

Abstract

In the oxidative dehydrogenation (ODH) of alkanes, some important advances of the last decade have made it possible to accelerate the development and industrial insertion of the M1 based catalytic systems. These catalysts may be fine-tuned to account for the inevitable variability of different chemicals and impurities in the feedstocks. The latter may include, among others, different blends of shale gases, with different ratios of the C1-C3 alkanes and impurities such as sulfur, phosphorus, etc. In this article, we review the recent progress achieved in our understanding of the crystal structures and the oxidative dehydrogenation (ODH) reaction mechanisms of the multi-metal oxide (MMO) M1 catalyst. Firstly, the complex crystal structure of the M1 phases has been examined using quantum mechanics (QM), reactive force field (ReaxFF), and machine learning (ML) approaches. Secondly, we discussed the ODH mechanism on the M1 phase based on the QM simulations including the finite cluster model and the periodic slab model. Finally, we proposed a catalyst design approach to improve the selectivity of the M1 phase based upon the ODH reaction mechanism. We also briefly discuss the concept of the CE (“Concurrent Engineering”, introduced by the European Space Agency). The development of the CE concepts may be applied to the M1 catalytic systems in the future allowing businesses to be agile and react fast to the changing production conditions, thereby making them uniquely competitive in the ODH of alkanes and other areas.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1007/s11244-020-01327-7DOIArticle
ORCID:
AuthorORCID
Gaffney, Anne M.0000-0002-2755-6813
An, Qi0000-0003-4838-6232
Goddard, William A.0000-0003-0097-5716
Diao, Weijian0000-0003-2878-8576
Glazoff, Michael V.0000-0001-7938-6222
Additional Information:© 2020 Springer Verlag. Published: 13 July 2020. Funding: Not applicable. Ethics declarations: Conflicts of interest: Not applicable.
Subject Keywords:Concurrent engineering; M1-based catalytic systems; Oxidative dehydrogenation of alkanes
Record Number:CaltechAUTHORS:20200714-103552697
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200714-103552697
Official Citation:Gaffney, A.M., An, Q., Goddard, W.A. et al. Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes. Top Catal (2020). https://doi.org/10.1007/s11244-020-01327-7
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:104378
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:14 Jul 2020 17:54
Last Modified:14 Jul 2020 17:54

Repository Staff Only: item control page