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@INPROCEEDINGS{Schalenbach:1046657,
      author       = {Schalenbach, Maximilian and Tesch, Rebekka and Kowalski,
                      Piotr and Tempel, Hermann and Eichel, Rüdiger-A.},
      title        = {{T}he {R}ole of the d-{B}and {S}tructure and {A}dsorption
                      {S}ites for the {E}lectrocatalytic {H}ydrogen {E}volution on
                      {A}u{P}t {A}lloys},
      reportid     = {FZJ-2025-03889},
      year         = {2025},
      abstract     = {The hydrogen evolution reaction in acidic media displays a
                      simple electrocatalytic model system with adsorbed hydrogen
                      as the only reaction intermediate. However, after a century
                      of research on this reaction, the electronic properties of
                      electrocatalysts that affect the kinetics are still a field
                      of controversial debate 1. In the current literature 2,
                      trends of the electrocatalytic activity for the hydrogen
                      evolution reaction are typically explained by d-band
                      properties such as the d-band center or upper edge positions
                      in respect to the Fermi level. Here, we critically evaluate
                      this relation for alloys, considering the hydrogen evolution
                      on gold-platinum metal alloys as a test system. By a
                      combination of electrocatalytic measurements and density
                      functional theory (DFT) calculations we revealed new aspects
                      of electronic structure-electrochemical activity coupling.
                      Our measurements show that at small overpotentials, linear
                      combinations of the pure-metals’ Tafel kinetics normalized
                      to the alloy compositions resemble well the measured alloy
                      activities. Adsorption energies determined with the DFT
                      calculations show neighbor-independent activities for Au and
                      Pt surface-sites. The adsorbed hydrogen influences the
                      electron density mostly locally at the adsorption site. In
                      contrast, the density of states of the d-band describes the
                      delocalized conduction electrons in the alloys, which cannot
                      be meaningfully related to the local electronic environments
                      at the hydrogen adsorption site. Hence, we correlate the
                      hydrogen adsorption energies at element-specific surface
                      sites directly to the overpotential-driven reaction
                      mechanisms. We propose a multidimensional reinterpretation
                      of the volcano plot for alloys, which bridges the activity
                      and common bonding strength descriptors of the
                      electrocatalytic theory.},
      month         = {Sep},
      date          = {2025-09-08},
      organization  = {76th Annual Meeting of the
                       International Society of
                       Electrochemistry, Mainz (Germany), 8
                       Sep 2025 - 12 Sep 2025},
      subtyp        = {Other},
      cin          = {IET-1},
      cid          = {I:(DE-Juel1)IET-1-20110218},
      pnm          = {1232 - Power-based Fuels and Chemicals (POF4-123)},
      pid          = {G:(DE-HGF)POF4-1232},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/1046657},
}