Heterogeneous catalysis is immensely important, providing access to materials essential for the well-being of society and improved catalysts are continuously required. New catalysts are frequently tested under different conditions making it difficult to determine the best catalyst.Here we describe a general approach to identify the best catalyst using a data set based on all reactions under kinetic control to calculate a set of key performance indicators (KPIs). These KPIs are normalised to take into account the variation in reaction conditions. Plots of the normalised KPIs are then used to demonstrate the best catalyst using two case studies: (i) acetylene hydrochlorination, a reaction of current interest for vinyl chloride manufacture and (ii) the selective oxidation of methane to methanol using O2 in water; a reaction that has attracted very recent attention in the academic literature.
The commercialization of gold for acetylene hydrochlorination represents a major scientific landmark. The development of second-generation gold catalysts continues with a focus on derivatives and drop-in replacements with higher activity and stability. Here, we show the influence that the support surface oxygen has on the activity of carbon supported gold catalysts. Variation in the surface oxygen content of carbon is achieved through careful modification of the Hummers chemical oxidation method prior to the deposition of gold. All oxidized carbon-based catalysts resulted in a marked increase in activity at 200 °C when compared to the standard nontreated carbon, with an optimum oxygen content of ca. 18 at % being observed. Increasing oxygen and relative concentration of C–O functionality yields catalysts with light-off temperatures 30–50 °C below the standard catalyst. This understanding opens a promising avenue to produce high activity acetylene hydrochlorination catalysts that can operate at lower temperatures.
As the chemicals industry transitions towards a net zero future, rapid assessment of the sustainability metrics of different process results will be essential to support investment decisions in innovation and deployment. Life Cycle Analysis (LCA) offers the gold standard for process assessment, but LCA can take weeks or months to complete, with incomplete databases and inflexibility in comparing different chemical pathways.In this study, we demonstrate an alternative and complementary methodology. By simplifying the metrics used to describe chemical processes, each process may be linked to another by its feedstocks and products. This generates a network of the chemical industry, which may be investigated using graph theory principles. A case study of the plastics industry is provided, using publicly available information to quantitively compare with a more formalised and detailed LCA approach.This methodology proves useful for quickly estimating the carbon intensity and water footprint of thousands of routes. Further development, such as including Scope 3 emissions and additional industrial data, may further improve the methodology.
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