Issue 1, 2016

Predicting the performance of oxidation catalysts using descriptor models

Abstract

Practical solutions in catalysis require catalysts that are active and stable. Mixed metal oxides are robust materials, and as such are often used as industrial catalysts. The problem is that predicting their performance a priori is difficult. Following our work on simple descriptors for supported metals based on Slater-type orbitals, we show here that a similar paradigm holds also for metal oxides. Using the oxidative dehydrogenation of butane to 1,3-butadiene as a model reaction, we synthesised and tested 15 bimetallic mixed oxides supported on alumina. We then built a descriptor model for these oxides, and projected the model's results on a set of 1711 mixed oxide catalysts in silico. Based on the model's predictions, six new bimetallic oxides were then synthesised and tested. Experimental validation showed impressive results, with Q2 > 0.9, demonstrating the power of these low-cost predictive models. Importantly, no interaction terms were included in the model, showing that even if we think that bimetallic oxide catalysts are highly complex materials, their performance can be predicted using simplistic models. The implications of these findings to catalyst optimisation practices in academia and industry are discussed.

Graphical abstract: Predicting the performance of oxidation catalysts using descriptor models

Article information

Article type
Paper
Submitted
22 iyn 2015
Accepted
21 iyl 2015
First published
19 avq 2015
This article is Open Access
Creative Commons BY license

Catal. Sci. Technol., 2016,6, 125-133

Author version available

Predicting the performance of oxidation catalysts using descriptor models

N. Madaan, N. R. Shiju and G. Rothenberg, Catal. Sci. Technol., 2016, 6, 125 DOI: 10.1039/C5CY00932D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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