Catalytic activity evaluation of industrial Pd/C catalyst via gray-box dynamic modeling and simulation of hydropurification reactor

• Published in: Applied catalysis. A, General General, 2015-01, Vol.489, p.262-271
• Main Authors: Azarpour, Abbas, Wan Alwi, Sharifah R., Zahedi, Gholamreza, Madooli, Mazyar, Millar, Graeme J.
• Format: Article
• Language: English
• Subjects: 4-Carboxybenzaldehyde; Artificial neural network; Benzoic acid; Catalyst; Catalysts; Computer simulation; Deactivation; Dynamic modeling; Dynamic tests; Gray-box; Learning theory; Mathematical models; Neural networks; Palladium; Reactors
• ISSN: 0926-860X; 1873-3875
• DOI: 10.1016/j.apcata.2014.10.048

•A hybrid model for the industrial Pd/C catalyst activity evaluation was developed.•Hydrogen flowrate increase is positively influential on the Pd/C catalyst lifetime.•The enhancement of the reactor feed flowrate reduces the Pd/C catalyst lifetime.•4-CBA content increase promotes CO synthesis as a poison to the palladium catalyst.•Rate of production enhancement shortens the Pd/C catalyst lifetime. In this paper, dynamic modeling and simulation of the hydropurification reactor in a purified terephthalic acid production plant has been investigated by gray-box technique to evaluate the catalytic activity of palladium supported on carbon (0.5wt.% Pd/C) catalyst. The reaction kinetics and catalyst deactivation trend have been modeled by employing artificial neural network (ANN). The network output has been incorporated with the reactor first principle model (FPM). The simulation results reveal that the gray-box model (FPM and ANN) is about 32 percent more accurate than FPM. The model demonstrates that the catalyst is deactivated after eleven months. Moreover, the catalyst lifetime decreases about two and half months in case of 7 percent increase of reactor feed flowrate. It is predicted that 10 percent enhancement of hydrogen flowrate promotes catalyst lifetime at the amount of one month. Additionally, the enhancement of 4-carboxybenzaldehyde concentration in the reactor feed improves CO and benzoic acid synthesis. CO is a poison to the catalyst, and benzoic acid might affect the product quality. The model can be applied into actual working plants to analyze the Pd/C catalyst efficient functioning and the catalytic reactor performance.