Mechanism and Machine Led Catalyst Discovery for a Circular Economy

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The vision of this program is to discover new catalysts for (de)hydrogenation reactions and utilize them to solve two of the most important challenges of the circular economy: (a) closed-loop production of renewable plastics, and (b) CO2 utilization. The first goal of this program is to discover new organometallic catalysts/catalytic processes to demonstrate the closed-loop production of renewable plastics (polyesters, polyamides, polycarbonates, and polyurethanes) for the first time. The synthesis will be carried via the dehydrogenative coupling of renewable diols/(and) diamines/(and) methanol and the recycling process will be carried via the reverse reaction i.e. catalytic hydrogenative depolymerisation ofplastics. The discovered process will also be demonstrated for its application in developing an efficient and renewable hydrogen storage material based on glycerol/polyester couple. The second goal of this program is to discover new organometallic catalysts for the reverse water gas shift reaction (CO2 + H2 = CO + H2O) that will convert "waste" CO2 to the valuable chemical feedstock - CO. The catalyst design will be based on bimetallic complexes of Ni, and Fe inspired by the [Ni-Fe]-carbon monoxide dehydrogenase (CODHase) enzyme. The catalyst discoveries will be carried out synergistically using a two-pronged approach - (i) carrying mechanistic studies using the toolbox of organometallic chemistry e.g. bond activation, catalytic studies, kinetics, and DFT computation, and (ii) predicting catalyst design using data science and machine learning for which datasets of suitable quality will be generated using automated (de)hydrogenation reactors. Overall, this program will integrate the approaches of organometallic chemistry and data science to discover fundamentally new catalysts to provide the chemical technologies necessary to allow humanity to prosper through the sustainability, environmental, and economic benefits of making the circular economy a reality.