Two-dimensional metal dichalcogenides and oxides for hydrogen evolution: A computational screening approach

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We explore the possibilities of hydrogen evolution by basal planes of 2D metal dichalcogenides and oxides in the 2H and 1T class of structures using the hydrogen binding energy as a computational activity descriptor. For some groups of systems like the Ti, Zr, and Hf dichalcogenides the hydrogen bonding to the 2H structure is stronger than that to the 1T structure, while for the Cr, Mo, and W dichalcogenides the behavior is opposite. This is rationalized by investigating shifts in the chalcogenide p levels comparing the two structures. We find that usually for a given material only at most one of the two phases will be active for the hydrogen evolution reaction; however, in most cases the two phases are very close in formation energy, opening up the possibility for stabilizing the active phase. The study points to many new possible 2D HER materials beyond the few that are already known.
Original languageEnglish
JournalThe Journal of Physical Chemistry Letters
Issue number9
Pages (from-to)1527-1585
Number of pages59
Publication statusPublished - 2015


  • BEEF-vdW
  • density functional theory
  • distortions
  • hydrogen evolution
  • metastability
  • screening
  • uncertainties
  • Binding energy
  • Chemical bonds
  • Computation theory
  • Density functional theory
  • Distortion (waves)
  • Hydrogen bonds
  • Screening
  • Van der Waals forces
  • Formation energies
  • Hydrogen binding
  • Hydrogen evolution
  • Hydrogen evolution reactions
  • Metastabilities
  • Screening approaches
  • Two-dimensional metals
  • Hydrogen

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