Theoretical and Computational Chemistry

Challenges in the modelling of elementary steps in electrocatalysis


  • Axel Gross University of Ulm & Helmholtz Institute Ulm


The full understanding of electrocatalytic reactions requires a complete knowledge of the elementary steps occurring in these reactions together with the corresponding rate constants as a function of the parameters controlling the electrochemical environment. Given the complexity of electrochemical electrode/electrolyte interfaces, the modelling of elementary steps in electrocatalysis represents a substantial challenge, and there is still a need for reliable benchmark studies. Nevertheless, tremendous progress has been made in this field in recent years. Here the current status of this field will be briefly sketched, possible routes to meet the challenges will be suggested and open questions will be discussed.


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