Transforming CO2 into useful materials, in particular to formic acid and methanol, is critical, given the unsustainable increases in anthropogenic emissions of CO2. In 2011, Huff and Sanford proposed an alternative strategy called cascade catalysis for conversion of CO2 to methanol.1 This approach involves a three-step hydrogenation scheme for the transformation of CO2 to methanol with the sequential usage of three different homogeneous catalysts operating in a single vessel. This involves three steps: (i) hydrogenation of CO2 to formic acid, (ii) esterification of formic acid to formate ester and (iii) hydrogenation of formate ester to methanol. The main focus of my recent work is to identify and optimize molecular catalysts for steps (i) and (iii) using computational modelling, and I will discuss some of our recent achievements. Computations can be used an effective tool for modelling chemical reactions and are now truly predictive for whether a catalyst is suitable for a particular chemical reaction, all without performing experiments. This reduces expense and accelerates the “idea to invention” timeline. [1] Huff, C. A.; Sanford, M. S. Cascade catalysis for the homogeneous hydrogenation of CO2 to methanol. J. Am. Chem. Soc. 2011, 133, 18122-18125.

Computation as a tool for designing molecular catalysts for the conversion of CO2 into more useful products

251st National Meeting (2016)

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