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Area of Science:

  • Surface Science
  • Computational Chemistry
  • Materials Science

Background:

  • Water diffusion on metal surfaces is vital for electrocatalysis and catalytic processes.
  • Understanding water-metal interactions is key to optimizing these processes.

Purpose of the Study:

  • To investigate the influence of d-shell electronic structures on water diffusion mechanisms on metal surfaces.
  • To compare water diffusion on Tc(0001) and Pt(111) using density functional theory (DFT).

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Analysis of atop-to-atop (ATA) reorientational diffusion mechanisms.
  • Examination of orbital competitions, HOMO couplings, and vibronic couplings.

Main Results:

  • The H-up mediated ATA mechanism on Tc(0001) is favorable at low temperatures, unlike the flat-hopping on Pt(111).
  • Water diffusion on Tc(0001) exhibits orientation-dependent HOMO couplings, contrasting with Pt(111).
  • Unique vibronic coupling behaviors were observed on Tc(0001), including decoupled asymmetric OH stretching and coupled water bending modes.

Conclusions:

  • The electronic structure significantly impacts water diffusion mechanisms and associated couplings on metal surfaces.
  • Findings provide novel insights into water-metal bonding during transient diffusion.
  • This research establishes a foundation for developing electronic descriptors in electrocatalysis.