Quantum-Tunneling-in-Petroleum-Catalysis_by_omkar raj final.pptx

Quantum Tunneling in Petroleum Catalysis

1. Quantum Tunneling in Petroleum Catalysis Advanced mechanisms for next-generation catalytic processes OMKAR RAJ TCR22056

2. Overview 01 Literature Foundation Recent advances from leading catalysis journals 02 Quantum Fundamentals Hydrogen properties and tunneling mechanisms 03 Catalytic Applications Desulfurisation and petroleum processing 04 Computational Insights DFT calculations and barrier analysis 05 Environmental Impact Sustainability and future challenges

3. Literature Review Journal Key Contributions Focus Areas Catalysis Today Heterogeneous catalysis reviews, quantum kinetics applications DFT methodology Journal of Catalysis Active site mechanisms, hydrodesulfurisation studies Surface chemistry ACS Catalysis Quantum effects at catalytic interfaces, hydrogen adsorption Computational benchmarks J. Phys. Chem. Quantum mechanics in catalysis, surface spectroscopy Fundamental theory Fuel Environmental assessments, sustainable catalysis Industrial applications

4. Introduction Quantum Tunneling: A Catalytic Paradigm Enables reactions below classical thermodynamic thresholds Particularly relevant for selective petroleum transformations at moderate temperatures Critical for next-generation sustainable refining processes Modern catalysis leverages quantum phenomena for enhanced selectivity and efficiency

5. Various Petroleum Products Transport Fuels Petrol Diesel Kerosene Jet fuel Industrial Gases LPG Natural gas liquids Refinery gases Heavy Fractions Heavy fuel oil Bitumen Petrochemical feedstocks

6. Role of Desulfurisation Environmental Compliance Reduces SOx emissions to meet stringent global regulations Clean Fuel Technologies Enables advanced combustion systems and emission control devices Sustainable Refining Quantum tunneling enhances efficiency whilst reducing energy consumption

7. Desulfurisation Pathways Direct Desulfurisation Direct catalytic sulfur removal C-S bond scission Surface-mediated pathways Hydrogen Desulfurisation H₂ activation at catalytic sites Hydrogenolysis of sulfur compounds Quantum-enhanced hydrogen transfer

8. Quantum Properties of Hydrogen Particle Behaviour Defined mass and momentum Classical collision dynamics Thermally activated processes Wave Behaviour Quantum delocalisation Tunneling through barriers Temperature-independent pathways Wave-particle duality enables barrier penetration critical for low-temperature petroleum processing

9. Application in Catalysis Lower Reaction Temperatures Quantum tunneling allows crucial steps like hydrogen activation and bond cleavage to occur efficiently, even at temperatures below classical thermodynamic thresholds. Enhanced Selectivity The quantum pathway can lead to more specific reaction outcomes, improving product purity and reducing unwanted by-products in complex petroleum refining processes. Overcoming High Energy Barriers Quantum tunneling becomes particularly significant when Density Functional Theory (DFT) modeling indicates high activation energy barriers, enabling otherwise challenging transformations . This non-classical pathway provides a significant advantage for processes like desulfurisation, enabling reactions below classical energy thresholds.

10. Quantum Tunneling in Hydrogen- desulfurisation For petroleum hydrodesulfurisation, quantum tunneling plays a pivotal role in accelerating the reaction, leading to significantly improved kinetics and overall process efficiency. Recent pioneering work provides robust experimental and theoretical confirmation for the critical involvement of tunneling in hydrogen (H₂) catalysis at metal surfaces, underscoring its impact on industrial processes.

11. Brim and CUS Sites Brim Sites Peripheral locations on the catalyst surface, typically associated with lower energy barriers for the initial activation of hydrogen molecules (H₂). Facilitate hydrogen spillover . Crucial for hydrogenation steps . CUS (Coordinatively Unsaturated) Sites Central, more exposed sites on the catalyst surface, characterized by fewer coordinating atoms. These sites are often highly active for the cleavage of strong bonds, such as C-S bonds in desulfurisation. Primary centres for C-S bond breaking . High catalytic activity. Illustration of brim and CUS sites on a catalyst surface, critical for H₂ activation and bond cleavage.

12. M and S Sites Catalysis M Sites (Metal Sites) These are the primary metal centres on the catalyst surface, acting as direct adsorption sites for reactant molecules. They are crucial for initiating the catalytic cycle. Responsible for direct reactant binding. Facilitate hydrogen (H₂) activation . Key in initial C-S bond interactions. S Sites (Sulfur Sites) Adjacent to the M sites, these are typically sulfur vacancies or specific sulfur atoms within the catalyst structure. They play a supporting role in activating sulfur-containing compounds and assisting hydrogen transfer. Promote activation of sulfur-containing species . Enhance hydrogenolysis pathways . Collaborate with M sites for optimal activity .

13. Electron Density Modeling Density Functional Theory (DFT) is a quantum mechanical method used to investigate the electronic structure of many-body systems. It models the electron density to efficiently compute properties of molecules and materials, reducing computational complexity. Crucially, DFT allows for the calculation of surface reaction energies, providing deep insights into the mechanisms governing catalytic processes in petroleum refining. Predictive Power in Catalysis DFT offers robust predictive capabilities for designing new catalysts and optimizing existing ones. By accurately simulating reaction pathways and identifying active sites, it guides the rational development of advanced catalytic materials. This theoretical framework significantly accelerates the innovation cycle in materials science and catalysis, leading to more efficient and sustainable petroleum conversion technologies. DFT Calculation of Potential Energy Barriers

14. Low Temperature Reaction by Quantum Tunneling Quantum tunneling becomes a pivotal factor in enabling and accelerating catalytic reactions, particularly at lower temperatures where classical reaction pathways are significantly hindered. Low-Temperature Dominance Quantum tunneling allows reactions to proceed efficiently even below classical thermal activation thresholds, opening new possibilities for energy-efficient processes . Significant Reactivity Contribution In systems such as H₂/Cu(111), tunneling accounts for over 50% of the overall reactivity at temperatures up to approximately 380 K. This non-classical phenomenon is crucial for achieving high catalytic performance in milder conditions, reducing energy consumption in industrial processes.

15. Tunneling Rate vs. Temperature Temperature (K) Classical Reaction Rate Quantum Tunneling Rate The graph illustrates the significant advantage of quantum tunneling at lower temperatures. While classical reaction rates (following the Arrhenius curve) decrease sharply with temperature, the quantum tunneling rate exhibits a much flatter dependence, maintaining a notable contribution even when thermal energy is insufficient for a classical reaction. This "plateau" effect highlights tunneling's role in overcoming high activation barriers under mild conditions.

16. Advanced Materials for Quantum Catalysis Graphene & 2D Materials Utilizing ultra-thin graphene and other 2D materials to create catalyst supports with high surface area and tunable electronic properties, enhancing reaction kinetics and quantum tunneling efficiency for specific hydrocarbon conversions. Topological Insulators Exploring the unique electronic surface states of topological insulators to precisely guide electron and proton transfer, enabling unprecedented control over reaction selectivity and creating bespoke quantum pathways in catalytic processes. Engineered Quantum Barriers Designing interfaces at the atomic scale to precisely control potential energy barriers, facilitating selective quantum tunneling of desired molecules while hindering others, leading to higher purity product streams and reduced byproducts.

17. Industrial Implementation Catalytic Reactors Industrial catalytic reactors, especially those using modified zeolites, are now designed to exploit quantum tunneling. Tailored pore structures and active sites enhance quantum mechanical passage, boosting reaction efficiency . Performance Boost Case studies reveal significant gains: increased yields for target products, improved selectivity by minimizing byproducts, and reduced operating temperatures, all thanks to optimized tunneling effects in catalysts.

18. Sustainability & Efficiency Gains Reduced Energy Input Quantum tunneling enables reactions at significantly lower temperatures, often reducing energy consumption by 30-45% . This directly translates to lower operational costs and a reduced carbon footprint in refining processes. Minimized Environmental Impact By boosting reaction efficiency and selectivity, tunneling-enhanced catalysts drastically cut down the need for toxic solvents and minimize the production of hazardous waste byproducts, fostering more sustainable petroleum operations. These quantum-enabled catalytic processes drive a paradigm shift towards environmentally responsible fuel production .

19. Limitations and Challenges Modeling Complex Interactions Accurately modeling strong correlations and dynamic behaviors in real catalyst systems remains a significant computational hurdle, requiring sophisticated theoretical approaches. Hardware and Software Demands The intricate nature of quantum simulations necessitates the development of more powerful quantum hardware and specialized software, which are currently in their nascent stages. Industrial Integration Complexity Integrating advanced quantum and classical algorithms for reliable, efficient, and scalable industrial-scale processes presents considerable challenges in terms of data handling and operational workflows. Overcoming these challenges is crucial for unlocking the full potential of quantum tunneling in next-generation catalytic processes .

20. References Catalysis Today (Various issues, 2023-2025) ACS Catalysis Journal of Catalysis Journal of Physical Chemistry

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