Periodic Reporting for period 1 - UNPRECEDENTED (Unrevealing the mechanisms involved when producing biodiesel from waste oil using a combined experimental and theoretical methodology)
Periodo di rendicontazione: 2023-01-01 al 2024-12-31
UNPRECEDENTED project is an initiative aimed at advancing sustainable biofuel production through innovative catalysis and computational modeling.
The project addresses critical environmental and energy challenges, particularly those outlined in the EU Renewable Energy Directive. While electrification is a key strategy for light-duty transport, biodiesel remains a viable alternative for heavy transport, offering an immediate, renewable substitute for fossil diesel. However, current biodiesel production methods suffer from inefficiencies, high costs, and environmental drawbacks, high energy inputs, and waste generation. UNPRECEDENTED seeks to overcome these limitations by developing novel nano-scale metal oxide catalysts (CaO, MgO, K2O) from renewable waste sources and optimizing their performance through Density Functional Theory (DFT) modeling and experimental validation.
The project three main objectives:
1. Developing advanced DFT models to unravel reaction mechanisms in biodiesel production, improving process efficiency and reducing trial-and-error experimentation.
2. Synthesizing and characterizing novel nano-based catalysts derived from waste materials like mussel shells, and enriched them with glycerol to enhance catalytic efficiency.
3. Combining experimental data with computational modeling to optimize catalytic performance, enabling higher biodiesel yields, improved selectivity, reduce reaction times, while ensuring catalyst activity.
The project is structured into six work packages, covering catalyst development, experimental validation, computational modeling, training, communication, and dissemination. By integrating experimental techniques (XRD, FTIR, SEM, Soxhlet extraction) with DFT simulations, UNPRECEDENTED creates a comprehensive research framework that bridges fundamental science with real-world applications.
The project directly supports global efforts toward sustainable energy by addressing critical bottlenecks in biodiesel production, promoting a circular economy. The expected impact is multifaceted:
• Scientific Impact: The project advances catalytic science and reaction engineering by systematically integrating computational and experimental approaches.
• Economic & Technological Impact: The development of cost-effective, high-performance catalysts from biowaste materials provides a scalable and commercially viable alternative to conventional biodiesel production. This can lower production costs, reduce energy consumption, and increase process efficiency.
• Environmental & Societal Impact: The use of waste-derived catalysts and non-edible oils minimizes land use conflicts, prevents waste disposal issues, and significantly reduces greenhouse gas emissions. The project aligns with multiple UN Sustainable Development Goals (SDGs: Goal 7, 9, 12, and 13).
• Policy & Industry Relevance: By developing scalable, environmentally friendly biodiesel production pathways, the project informs EU energy policy, supports green industrial innovation, and strengthens collaborations between academia and industry.
The project's focus on waste valorization and sustainable energy aligns with circular economy principles, influencing policy-making and public awareness regarding renewable energy solutions. Additionally, through training programs, workshops, and dissemination efforts, the project fosters knowledge exchange, enhances researcher mobility, and builds capacity in renewable energy sectors across Europe and globally.
The project addresses critical environmental and energy challenges, particularly those outlined in the EU Renewable Energy Directive. While electrification is a key strategy for light-duty transport, biodiesel remains a viable alternative for heavy transport, offering an immediate, renewable substitute for fossil diesel. However, current biodiesel production methods suffer from inefficiencies, high costs, and environmental drawbacks, high energy inputs, and waste generation. UNPRECEDENTED seeks to overcome these limitations by developing novel nano-scale metal oxide catalysts (CaO, MgO, K2O) from renewable waste sources and optimizing their performance through Density Functional Theory (DFT) modeling and experimental validation.
The project three main objectives:
1. Developing advanced DFT models to unravel reaction mechanisms in biodiesel production, improving process efficiency and reducing trial-and-error experimentation.
2. Synthesizing and characterizing novel nano-based catalysts derived from waste materials like mussel shells, and enriched them with glycerol to enhance catalytic efficiency.
3. Combining experimental data with computational modeling to optimize catalytic performance, enabling higher biodiesel yields, improved selectivity, reduce reaction times, while ensuring catalyst activity.
The project is structured into six work packages, covering catalyst development, experimental validation, computational modeling, training, communication, and dissemination. By integrating experimental techniques (XRD, FTIR, SEM, Soxhlet extraction) with DFT simulations, UNPRECEDENTED creates a comprehensive research framework that bridges fundamental science with real-world applications.
The project directly supports global efforts toward sustainable energy by addressing critical bottlenecks in biodiesel production, promoting a circular economy. The expected impact is multifaceted:
• Scientific Impact: The project advances catalytic science and reaction engineering by systematically integrating computational and experimental approaches.
• Economic & Technological Impact: The development of cost-effective, high-performance catalysts from biowaste materials provides a scalable and commercially viable alternative to conventional biodiesel production. This can lower production costs, reduce energy consumption, and increase process efficiency.
• Environmental & Societal Impact: The use of waste-derived catalysts and non-edible oils minimizes land use conflicts, prevents waste disposal issues, and significantly reduces greenhouse gas emissions. The project aligns with multiple UN Sustainable Development Goals (SDGs: Goal 7, 9, 12, and 13).
• Policy & Industry Relevance: By developing scalable, environmentally friendly biodiesel production pathways, the project informs EU energy policy, supports green industrial innovation, and strengthens collaborations between academia and industry.
The project's focus on waste valorization and sustainable energy aligns with circular economy principles, influencing policy-making and public awareness regarding renewable energy solutions. Additionally, through training programs, workshops, and dissemination efforts, the project fosters knowledge exchange, enhances researcher mobility, and builds capacity in renewable energy sectors across Europe and globally.
During the first phase of the UNPRECEDENTED project, activities have focused on the preparation and characterization of catalysts derived from various bio waste sources, including eggshells, mussel shells, and shrimp shells. These materials were first milled and then processed using the Supercritical Antisolvent (SAS) methodology to produce nano-based catalysts rich in CaO, MgO, K2O. Once synthesized, the catalysts underwent detailed characterization using techniques such as FTIR, XRD, SEM, to analyze their composition, structure, morphology, etc..
Following characterization, the catalysts were subjected to preliminary testing to evaluate their performance. The feedstock used was oil extracted from used coffee grounds after removing impurities. The extracted oil was then used for biofuel production to assess the performance and catalytic activity of the synthesized materials. Initial results demonstrated significant potential for both the feedstock and the catalysts.
Additionally, DFT models were developed for CaO, MgO, and K2O materials. These models aimed to determine how the catalyst interacts with different chemicals and to explore the potential influence of glycerol enrichment on them. Computational findings suggested that glycerol modifies the catalyst surface, prompting further experimental work. Current work includes XRD, FTIR, SEM analyses, and additional DFT calculations to validate these structural changes. Laboratory tests on glycerol-enriched catalysts have already yielded promising results.
Achievements:
• Successful synthesis of nano-catalysts using SAS methodology from various waste sources.
• Preliminary data confirming the viability of nano-catalysts for biodiesel production.
• DFT models developed for all tested catalysts.
• DFT simulations of catalyst surfaces and their interactions with key reactants.
• Theoretical understanding of glycerol’s influence, validated by XRD images.
Following characterization, the catalysts were subjected to preliminary testing to evaluate their performance. The feedstock used was oil extracted from used coffee grounds after removing impurities. The extracted oil was then used for biofuel production to assess the performance and catalytic activity of the synthesized materials. Initial results demonstrated significant potential for both the feedstock and the catalysts.
Additionally, DFT models were developed for CaO, MgO, and K2O materials. These models aimed to determine how the catalyst interacts with different chemicals and to explore the potential influence of glycerol enrichment on them. Computational findings suggested that glycerol modifies the catalyst surface, prompting further experimental work. Current work includes XRD, FTIR, SEM analyses, and additional DFT calculations to validate these structural changes. Laboratory tests on glycerol-enriched catalysts have already yielded promising results.
Achievements:
• Successful synthesis of nano-catalysts using SAS methodology from various waste sources.
• Preliminary data confirming the viability of nano-catalysts for biodiesel production.
• DFT models developed for all tested catalysts.
• DFT simulations of catalyst surfaces and their interactions with key reactants.
• Theoretical understanding of glycerol’s influence, validated by XRD images.
During the first period of the UNPRECEDENTED project, all planned activities have been successfully executed, ensuring steady progress toward the project’s objectives. Notably, two research papers have already been published presenting initial models and calculations on the interactions of various chemical species with catalyst surfaces. In addition, key findings have been disseminated through presentations at conferences, internal seminars, and scientific meetings, further increasing the project's visibility and impact. Furthermore, one book agreement has been signed with Elsevier.
Preliminary catalyst characterization data has been gathered, alongside initial performance evaluations of the catalysts in reaction conditions both with and without enrichment. The glycerol-enhanced catalyst has been extensively analyzed and compared against the non-doped version, revealing clear structural and functional improvements. The enrichment process has demonstrated significant catalytic strengthening, highlighting its potential for improved reaction efficiency and sustainability.
Beyond research activities, UNPRECEDENTED has fostered knowledge exchange through internal meetings for supervision, regular information transfer seminars, and open training sessions and workshops. These efforts have ensured that project outcomes are shared with a broader research community, promoting interdisciplinary collaboration and capacity building.
Importantly, all project activities have been conducted in alignment with the EU Green Charter, adhering to its sustainability principles and environmentally responsible research policies. By minimizing waste, optimizing energy use, and reducing environmental impact, UNPRECEDENTED remains fully compliant with the EU’s Green Charter commitments, reinforcing its dedication to sustainable scientific innovation.
Preliminary catalyst characterization data has been gathered, alongside initial performance evaluations of the catalysts in reaction conditions both with and without enrichment. The glycerol-enhanced catalyst has been extensively analyzed and compared against the non-doped version, revealing clear structural and functional improvements. The enrichment process has demonstrated significant catalytic strengthening, highlighting its potential for improved reaction efficiency and sustainability.
Beyond research activities, UNPRECEDENTED has fostered knowledge exchange through internal meetings for supervision, regular information transfer seminars, and open training sessions and workshops. These efforts have ensured that project outcomes are shared with a broader research community, promoting interdisciplinary collaboration and capacity building.
Importantly, all project activities have been conducted in alignment with the EU Green Charter, adhering to its sustainability principles and environmentally responsible research policies. By minimizing waste, optimizing energy use, and reducing environmental impact, UNPRECEDENTED remains fully compliant with the EU’s Green Charter commitments, reinforcing its dedication to sustainable scientific innovation.