Intelligent chemometric modelling of Al2O3 supported mixed metal oxide catalysts for oxidative dehydrogenation of n-butane using simple features

The development of efficient and selective catalysts for the oxidative dehydrogenation (ODH) of n-butane to produce butenes and butadiene with high performance has been the subject of intense research in recent years. Herein, we report a novel approach for predicting the performance of mixed metal oxides supported on Al₂O₃ for ODH using artificial intelligence (AI). Specifically, artificial neural networks (ANNs), support vector regression with nu parameter (NuSVR), extreme gradient boosting regressor (XGBR), and gradient boosting regression (GBR) machine learning algorithms were trained with a dataset of consistent experimental data to build the chemometric models using reaction temperatures, feed ratios of O₂ : C₄, and catalyst composition as input features to predict the yield of ODH products as a measure of catalyst performance. The results show that the AI-based models can proficiently predict the performance of mixed metal oxide catalysts for ODH of n-butane, with a prediction accuracy of 82%, 89%, 92%, and 94% using ANN, NuSVR, XGBR, and GBR models, respectively. Feature importance analyses also revealed that the amount of Ni loading in the catalyst(s) has the greatest influence on the yield of butenes and butadiene. These findings demonstrate that accurate predictions of catalyst performance can be made even with simple and easily accessible features, thus paving the way for the development and discovery of more efficient catalysts.