English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

A major challenge in modelling interfacial processes in electrochemical (EC)devices is performing simulations at constant potential. This requires anopen-boundary description of the electrons, so that they can enter and leavethe computational cell. To enable realistic modelling of EC processes underpotential control we have interfaced Density Functional Theory with the HairyProbe method in the weak coupling limit (DOI: 10.1103/PhysRevB.97.045116). Ourimplementation was systematically tested using simple parallel-plate capacitormodels with pristine surfaces and a single layer of adsorbed water molecules.Remarkably, our code's efficiency is comparable with a standard DFTcalculation. We reveal that local field effects at the electrical double layerinduced by the change of applied potential can significantly affect theenergies of chemical steps in heterogeneous electrocatalysis. Our resultsdemonstrate the importance of an explicit modelling of the applied potential ina simulation and provide an efficient tool to control this critical parameter.

Revealing Local Field Effects at the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control