(389cd) Tuning BEA Zeolite Acidity for Biomass Upgrading Toward Drop-in Biofuels: Computational Modelling to Industrial Scale

Waste cooking oil (WCO), often improperly discarded in massive quantities (i.e., millions of liters each year) presents a viable route for producing drop-in fuels, while mitigating environmental burdens. However, the inherent variability and complexity of WCO (e.g., its richness in free fatty acids, such as oleic acid) pose significant challenges for direct industrial upgrading, often compromising catalyst stability and product selectivity. To bridge this gap, a multiscale approach that connects molecular-level insights with process-scale modeling is essential. We have successfully demonstrated this synergy by coupling reactive molecular dynamics simulations (ReaxFF) with process modeling to design and evaluate an efficient BEA zeolite-based catalyst for drop-in fuel production. At the molecular level, our results revealed that decarboxylation was the predominant upgrading pathway—consistent with experimentally postulated mechanisms for oleic acid in “self-hydrogen supply” catalytic upgrading. Moreover, fine-tuning the silica-to-alumina ratio (SAR) to an optimal value of 37.4 achieved maximum oleic acid conversion (X_OA) and yielded higher hydrocarbon fuel outputs compared to the all-silica framework [1]. Moreover, Density functional theory screening (DFT) of metallic dopants allowed investigating of their deoxygenation and coke susceptibility, obtaining that Cu-BEA structure favored the optimal carbon and O moiety adsorption.

Beyond catalyst design, scaling up biofuel technologies requires a fully integrated approach. We have developed and simulated a full-scale process plant for drop-in biofuels production based on the ReaxFF molecular simulation results, optimizing the heat integration and reactor design [2]. A sustainable aviation fuel (SAF) with 76.75 wt% undecene and a higher heating value (HHV) of 44.96 MJ/kg was achieved. Parameter sensitivity analysis revealed that OPEX is heavily dependent on feedstock cost. Compared to biomass-to-fuel processes in the literature, this work reports a cost-competitive minimum fuel selling price (MFSP) of $3.38 L⁻¹ for SAF production. At the current stage, we are computing the carbon efficiency and water footprint of the plant through life cycle assessment (LCA). Through this pioneering contribution, our research not only transforms biomass waste into high-value fuels but also strengthens the link between scientific discovery and industrial application for fostering improvement in sustainable fuel technologies.

This work has been financed by Khalifa University of Science and Technology under the Research and Innovation Center on CO₂ and Hydrogen (RICH) (project RC2-2019-007).

References:

1. S. AlAreeqi, D. Bahamon, I. II. Alkhatib, K. Polychronopoulou, L. F. Vega, Advanced Computational Modeling for Biofuel Catalyst Optimization: Enhancing Beta Zeolite Acidity for Oleic Acid Upgrading, Biofuel Res. J. 11 (2024) 2194-2210. https://doi.org/10.18331/BRJ2024.11.3.5
2. S. AlAreeqi, I. II. Alkhatib, and L. F. Vega. Palm Oil Biomass to Drop-in Fuels as Alternative to Traditional Jet Fuels: Large-scale Process Modelling and Techno-economic Assessment. Society of Petroleum Engineers. Technical paper presentation at ADIPEC, Abu Dhabi, UAE (2024) SPE-222695-MS. https://doi.org/10.2118/222695-MS