The hydrogenation of organic molecules offers a way to combine renewable electrical energy and chemical conversions with an eye towards storing electrical energy in high energy chemical bonds or enabling distributed processing of waste carbon, such as biomass and waste water sludges, into chemicals and fuels. Nevertheless, a critical mechanistic understanding of how these processes work is still lacking. Hence, our ability to optimize and control electrochemical transformations of organic molecules is also limited.<br/>In this context, we will discuss how atomistic simulations are shaping our current mechanistic understanding of the electro-catalytic hydrogenation of organic molecules. We identify to two main routes: (i) The first, via a Langmuir-Hinshelwood mechanism, requires that both the hydrogen and organic be on the electrode surface; (ii) The second, via an Eley-Rideal mechanism, requires that only the organic compounds reside on the metal surface, and hydrogenation occurs via a proton coupled electron transfer. The nature of the mechanisms depends on the metal, the external potential and the pH. However, irrespective of the route, binding of the organic to the surface and competition for surface sites with hydrogen are key parameters. These two ingredients from a basis for rapid screening of electrocatalyst for a desired conversion and will be illustrated by a combination of modelling and experimental results.<br/><br/>

Catalyst design for electrochemical hydrogenation of organic compounds

2019 Fall National Meeting

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