Publication date: 6th November 2020
This work was supported by Grant 9455 from VILLUM FONDEN and the European Union’s Horizon 2020 research and innovation programme under Marie Sklodowska-Curie Grant Agreement 713683.A persistent challenge in electrocatalysis is the limited understanding of the microscopic processes occurring at electrified solid/electrolyte interfaces. Even single-crystal studies which treat well-defined surfaces are often challenged to provide a deeper insight due to a lack of sensitive analytical methods. Atomistic simulations potentially fill this gap of missing analytics but may not align with experimental observations. Possible discrepancies may arise not only from the absence of the necessary complexity in computational model systems but also due to the limitations in a thermodynamic description. Here we present a rigorous joint experimental–theoretical study on the single-crystal (SC) Cu/aqueous interface based on sufficiently clean experiments and a kinetic description of the electrochemical processes in our theoretical model. In the direct comparison between simulated and experimentally measured voltammograms, we achieve agreement within typical computational uncertainty. The experimental and computational consensus allows us to unequivocally identify the *OH adsorption feature in the fingerprint region of Cu(110), Cu(100), and Cu(111) SCs under alkaline conditions. In our computational treatment we find the inclusion of hydrogen evolution reaction kinetics to be crucial for an accurate steady-state description that gives rise to a negligible H* coverage on the Cu surface [1]. In contrast, a purely thermodynamic description of the H* coverage through a Pourbaix analysis would incorrectly lead to a H* adsorption peak. We further demonstrate how we can achieve near quantitative agreement of peak positions between theory and experiment via sensitive improvements of the solvation energies using corrections predicted by molecular dynamics simulations [2]. Our work demonstrates the importance of reaction kinetics to elaborate on the electrocatalysts’ surface composition and how a refined description of the electrochemical interface, particularly through solvation, improves accuracy.
This work was supported by Grant 9455 from VILLUM FONDEN and the European Union’s Horizon 2020 research and innovation programme under Marie Sklodowska-Curie Grant Agreement 713683.
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