Propene oligomerization on Beta zeolites: Development of a microkinetic model and experimental validation is published in Journal of Catalysis and is a colloboration with US universities Northwestern University and Purdue University.
Why is this paper important?
The conversion of light hydrocarbons into heavier oligomers is an economically attractive strategy to upgrade shale gas feedstocks into liquid products. The increased availability of shale resources over the past decade have attracted significant interest in their conversion into chemicals and transportation fuels. A typical process for the conversion of light olefins to gasoline range products is based on the use of shape-selective acidic zeolites, that are characterized by acid sites that are highly reactive towards olefinic molecules. However, describing the kinetics of this process is a very difficult and time-consuming process as its reaction mechanism is characterized by a large network that involves thousands of species and elementary reactions. In this work, we developed a "microkinetic model", which is an attractive method to elucidate the complexity of a large and highly interconnected reaction network. The model was successfully applied to different catalytic systems by predicting the experimental behaviour of different acidic zeolites. Furthermore, we used microkinetic modelling to analyse the effect of select intrinsic properties of acidic zeolites that could be altered to improve the selectivity of the process.
How did you do the research?
This study is the result of a fruitful collaboration amongst the University of Sheffield, Northwestern University and Purdue University. The research was conducted by linking advanced computational insights with experimental-based approaches. A reaction mechanism was constructed by using an automated network generation approach, where molecular and ionic species are mathematically represented using bond and electron matrices. The application of this technique allowed the automated generation of a complex network that involves more than 900 species and more than 4000 elementary reactions. The model predictions were validated based on experimental conversion and selectivity data measured in a plug-flow reactor over a wide range of operating conditions.
What impact will this paper have?
This study provides mechanistic insights into the oligomerization reaction network of light hydrocarbons into gasoline-range products and its dependence on zeolite topology. The output of this research will provide the academic community with a robust and ready-for-use tool to predict the experimental behaviour of complex oligomerization processes and to design novel oligomerization strategies. Additionally, this study demonstrates how microkinetic modelling methodologies can guide the design of novel and more efficient catalysts towards the prospect of process optimization and intensification.