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- W3197911532 abstract "Density functional theory has proven very useful for studying solid-state systems in vacuum. Any realistic simulation of an electrochemical system should thus correspond to the grand canonical ensemble. Metals are extended systems, and periodic boundary conditions must be used to study the semi-infinite nature of metal slabs. The computational hydrogen electrode (CHE) model has been the most widely used methodology in the computational electrocatalysis community. This chapter describes how the limitation of CHE can be lifted by changing from a constant-particle description to a constant-potential treatment. To address the issues associated with computational studies of electrochemical systems, it aims to develop the solvated jellium method (SJM). The description of the diffuse layer as a homogeneously charged region is clearly a simplification of a real electrochemical interface. SJM is an electronically grand canonical method, and electrons are added to the electrode in order to keep the potential constant." @default.
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- W3197911532 date "2021-09-03" @default.
- W3197911532 modified "2023-10-16" @default.
- W3197911532 title "Thermodynamically consistent free energy diagrams with the solvated jellium method" @default.
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- W3197911532 doi "https://doi.org/10.1002/9781119605652.ch10" @default.
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