Refrigerants is a billion dollar business. Arkema is one of the five companies in the world that has invested hundreds of millions is developing refriegerants and chemical process to manufacture them. Environmental regulation to use low warming refrigerants – R1234yf (hydrofluoroolefin) in 2017 in many countries as a replacement for R134a (hydrofluorocarbon) has accelerated the discovery and innovation. The use of computational models to fundamentally understand the catalytic fluorination processes is a route for generation of intellectual property that will allow Arkema to gain competitive advantage and profitability. This initiative will be one of the few to use molecular level understanding to design a industrial scale process. Catalytic fluorination at high temperatures and pressure is challenging and scientifc advancements upon the reaction kinetics, catalyst active sites and surfaces can be used to design highly efficient and environment friendly
catalytic processes. Process development, optimization and scale up is dependent upon the molecular level data that is being generated, which makes the proposed study invaluable and highly significant.
In addition, this study will strongly impact the efforts to reduce global warming, design of low cost transition metal catalysts as part of the material genome initiative and application of molecular modeling to develop and optimize industrial scale processes. It will benefit the society in its efforts to reduce climate change and materials research via advancing fundamental understanding of transition metal catalysts and their use in fluorine chemistry.
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