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Density-Potential Functional Theoretic (DPFT) Schemes of Modeling Reactive Solid-Liquid Interfaces.

Xiwei Wang1,2, Jun Huang1,2

  • 1Institute of Energy Technologies, IET-3: Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.

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|December 4, 2025
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Summary
This summary is machine-generated.

We introduce density-potential functional theoretic (DPFT) schemes to efficiently simulate electron transfer at solid-liquid interfaces. These methods improve system consistency and reduce computational cost for electrochemical modeling.

Keywords:
computational electrochemistrydensity-potential functional theorydouble-layer capacitanceelectrical double layersolid−liquid interfaces

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Electrochemistry

Background:

  • Simulating electron transfer at solid-liquid interfaces is vital for electrochemical devices.
  • Existing Kohn-Sham density functional theory (DFT) methods struggle with system consistency and computational cost.

Purpose of the Study:

  • To develop novel density-potential functional theoretic (DPFT) schemes.
  • To enhance system consistency and computational efficiency in modeling solid-liquid interfaces.

Main Methods:

  • Developed DPFT schemes combining Kohn-Sham DFT, orbital-free DFT, frozen density embedding, and tight-binding DFT.
  • Transformed all-atom electrolyte solutions into coarse-grained, field-based descriptions.
  • Presented a 1D orbital-based DPFT model and discussed orbital-free DPFT models.

Main Results:

  • The proposed DPFT schemes improve system consistency for grand-canonical conditions.
  • DPFT significantly reduces computational cost compared to traditional DFT methods.
  • Demonstrated the feasibility of DPFT for modeling reactive solid-liquid interfaces.

Conclusions:

  • DPFT offers a promising theoretical framework for simulating reactive solid-liquid interfaces.
  • These schemes provide a more efficient and consistent approach to electrochemical modeling.
  • Further development of DPFT schemes can advance understanding of electrochemical systems.