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In this paper, the focus is on upgrading the value of naphtha compounds represented by n-heptane (n-C7H16) with zero octane number using a commercial zeolite catalyst consisting of a mixture of 75% HY and 25% HZSM-5 loaded with different amounts, 0.25 to 1 wt.%, of platinum metal. Hydrocracking and hydroisomerisation processes are experimentally and theoretically studied in the temperature range of 300–400 °C and under various contact times. A feedforward artificial neural network (FFANN) based on two hidden layers was used for the purpose of process modelling. A total of 80% of the experimental results was used to train the artificial neural network, with the remaining results being used for evaluation and testing of the network. Tan-sigmoid and log-sigmoid transfer functions were used in the first and second hidden layers, respectively. The optimum number of neurons in hidden layers was determined depending on minimising the mean absolute error (MAE). The best ANN model, represented by the multilayer FFANN, had a 4–24–24–12 topology. The ANN model accurately simulates the process in which the correlation coefficient (R2) was found to be 0.9918, 0.9492, and 0.9426 for training, validation, and testing, respectively, and an average of 0.9767 for all data. In addition, the operating conditions of the process were optimised using the genetic algorithm (GA) towards increasing the octane number of the products. MATLAB® Version 2020a was utilised to complete all required computations and predictions. Optimal operating conditions were found through the theoretical study: 0.85 wt.% Pt-metal loaded, 359.36 °C, 6.562 H2/n-heptane feed ratio, and 3.409 h−1 weight-hourly space velocity (WHSV), through which the maximum octane number (RON) of 106.84 was obtained. Finally, those operating conditions largely matched what was calculated from the results of the experimental study, where the highest percentage of the resulting isomers was found with about 78.7 mol% on the surface of the catalyst loaded with 0.75 wt.% Pt-metal at 350 °C using a feed ratio of 6.5 H2/n-C7 and WHSV of 2.98 h−1. [ABSTRACT FROM AUTHOR]

The synthesis of oxygenate products, including cyclic ketones and phenol, from carbon dioxide and water in the absence of gas‐phase hydrogen has been demonstrated. The reaction takes place in subcritical conditions at 300 °C and pressure at room temperature of 25 barg. This is the first observation of the production of cyclic ketones by this route and represents a step towards the synthesis of valuable intermediates and products, including methanol, without relying on fossil sources or hydrogen, which carries a high carbon footprint in its production by conventional methods. Inspiration for these studies was taken directly from natural processes occurring in hydrothermal environments around ocean vents. Bulk iron and iron oxides were investigated to provide a benchmark for further studies, whereas reactions over alumina and zeolite‐based catalysts were employed to demonstrate, for the first time, the ability to use catalyst properties such as acidity and pore size to direct the reaction towards specific products. Bulk iron and iron oxides produced methanol as the major product in concentrations of approximately 2–3 mmol L−1. By limiting the hydrogen availability through increasing the initial CO2/H2O ratio the reaction could be directed to yield phenol. Alumina and zeolites were both observed to enhance the production of longer‐chained species (up to C8), likely owing to the role of acid sites in catalysing rapid oligomerisation reactions. Notably, zeolite‐based catalysts promoted the formation of cyclic ketones. These proof‐of‐concept studies show the potential of this process to contribute to sustainable development through either targeting methanol production as part of a "methanol economy" or longer‐chained species including phenol and cyclic ketones. [ABSTRACT FROM AUTHOR]

The synthesis of oxygenate products, including cyclic ketones and phenol, from carbon dioxide and water in the absence of gas-phase hydrogen has been demonstrated. The reaction takes place in subcritical conditions at 300 °C and pressure at room temperature of 25 barg. This is the first observation of the production of cyclic ketones by this route and represents a step towards the synthesis of valuable intermediates and products, including methanol, without relying on fossil sources or hydrogen, which carries a high carbon footprint in its production by conventional methods. Inspiration for these studies was taken directly from natural processes occurring in hydrothermal environments around ocean vents. Bulk iron and iron oxides were investigated to provide a benchmark for further studies, whereas reactions over alumina and zeolite-based catalysts were employed to demonstrate, for the first time, the ability to use catalyst properties such as acidity and pore size to direct the reaction towards specific products. Bulk iron and iron oxides produced methanol as the major product in concentrations of approximately 2-3 mmol L -1 . By limiting the hydrogen availability through increasing the initial CO 2 /H 2 O ratio the reaction could be directed to yield phenol. Alumina and zeolites were both observed to enhance the production of longer-chained species (up to C 8 ), likely owing to the role of acid sites in catalysing rapid oligomerisation reactions. Notably, zeolite-based catalysts promoted the formation of cyclic ketones. These proof-of-concept studies show the potential of this process to contribute to sustainable development through either targeting methanol production as part of a "methanol economy" or longer-chained species including phenol and cyclic ketones., (© 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.)