Molecular Engineering of 2D Catalysts for Hydrodesulfurization: Upgradation of Fossil Fuels
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Despite the increasing emphasis on renewable sources of energy, the global transportation infrastructure is still heavily reliant on petroleum. Meeting the burgeoning global demand for fossil fuels will require novel drilling methods as well as accessing geological deposits that yield fuel of decidedly inferior quality characterized by high sulfur content. Reducing the sulfur content of fuels is imperative to meet increasingly stringent emission standards for the successful transportation of fuels and to reduce their considerable environmental impact. Moreover, reducing sulfur content is also crucial to ensuring the longevity of the active catalysts deployed within the modern catalytic convertors of automobiles. Industrial processes for hydrodesulfurization engage a combination of catalyzed hydrodesulfurization and reforming reactions as well as fractionation processes to eliminate sulfur from fuel feedstocks. Given the increasingly high sulfur content of emerging fuel feedstocks, there is a great technological need for a versatile, robust, highly active, and highly selective new class of hydrodesulfurization catalysts that can facilitate deep hydrodesulfurization without deleteriously impacting the octane number of the fuel. Our proposed research effort targets the rational design of a reconfigurable hybrid platform wherein the reactivity of 2D layered MoS2 catalysts is precisely and predictively modulated by interfacing with 1D and 2D conjugated organic polymers and frameworks to facilitate unprecedented activity and selectivity at reasonable temperatures and pressures. Our new class of nanostructured organic/inorganic hybrid catalysts will benefit from (a) directional charge transfer at interfaces with conjugated organic species that will reduce the enthalpy of hydrogen adsorption and modify the edge geometries to facilitate greater hydrogen coverage; (b) improved ionic and electronic conduction pathways aligned with the basal planes of MoS2 that will accelerate reaction kinetics; and (c) the allosteric effects of the organic polymers/frameworks that will define specific catalytic sites and impart steric selectivity. The molecular geometries and band energy levels of the organic conjugated compounds will be fine-tuned by chemical synthesis and molecular engineering approaches. Hybrid catalysts will be developed that selectively bring about energy efficient deep hydrodesulfurization without deleterious hydrogenation of olefin fractions by systematically developing structureâ function correlations within these reconfigurable hybrid platforms.