Publication date: 28th August 2024
The atomistic understanding of complex reaction mechanisms in (photo-)electrocatalysis aids not only the discovery of improved catalytic materials but also the choice of ideal reaction environments for tailored products.
In my talk, I will present density functional theory-based studies on electrocatalytic reaction mechanisms with a special focus on electrochemical CO(2) reduction and biomass valorization. I will describe how the combination of constant-potential DFT approaches and transition state theory-based considerations allow us to explicitly study the potential, pH and electrolyte dependence of multistep reaction networks relevant for the green transition [1].
Further, I will discuss general trends in the thermodynamic and kinetic preferences of the competing elementary reactions in electrocatalytic reductions. Here, I will show how the potential and pH response of specific reaction pathways can be exploited for tuning product selectivity [2]. Finally, I will show the generality of the found trends by extrapolating from electrochemical CO(2) reduction to the electrochemical reduction of Furfural [3].
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