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Metal-water interface formation: Thermodynamics from ab initio molecular dynamics simulations.

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Area of Science:

  • Electrochemistry
  • Catalysis
  • Materials Science

Background:

  • Understanding metal-water interfaces is crucial for various scientific fields.
  • Limited experimental and computational data hinder accurate thermodynamic property assessment.

Purpose of the Study:

  • To compute thermodynamic quantities for metal-water interface formation.
  • To investigate wettability and interfacial water properties.
  • To provide benchmark data for computational methods.

Main Methods:

  • Density functional theory based molecular dynamics.
  • Two-phase entropy model.
  • Calculations for FCC(111) surfaces (Pd, Pt, Au, Ag, Rh, PdAu).

Main Results:

  • Metal-water interface formation is thermodynamically favorable.
  • Most studied metal surfaces exhibit complete wettability (zero contact angle).
  • Interfacial water shows higher entropy than bulk water, influenced by low-frequency modes and ordering.
  • Entropic contributions significantly impact formation free energy (up to ~25%).
  • Water adsorption energy is a partial descriptor; interface formation is driven by energetic and entropic interplay.

Conclusions:

  • Metal-water interfaces are favorable and wettable, driven by energetic and entropic factors.
  • Interfacial water entropy is higher due to specific structural and dynamic properties.
  • Results offer fundamental insights and benchmark data for theoretical and computational studies.