Catalysis Letters

, Volume 146, Issue 10, pp 1917–1921 | Cite as

Two-Dimensional Materials as Catalysts for Energy Conversion

  • Samira Siahrostami
  • Charlie Tsai
  • Mohammadreza Karamad
  • Ralph Koitz
  • Max García-Melchor
  • Michal Bajdich
  • Aleksandra Vojvodic
  • Frank Abild-Pedersen
  • Jens K. Nørskov
  • Felix StudtEmail author


Although large efforts have been dedicated to studying two-dimensional materials for catalysis, a rationalization of the associated trends in their intrinsic activity has so far been elusive. In the present work we employ density functional theory to examine a variety of two-dimensional materials, including, carbon based materials, hexagonal boron nitride (h-BN), transition metal dichalcogenides (e.g. MoS2, MoSe2) and layered oxides, to give an overview of the trends in adsorption energies. By examining key reaction intermediates relevant to the oxygen reduction, and oxygen evolution reactions we find that binding energies largely follow the linear scaling relationships observed for pure metals. This observation is very important as it suggests that the same simplifying assumptions made to correlate descriptors with reaction rates in transition metal catalysts are also valid for the studied two-dimensional materials. By means of these scaling relations, for each reaction we also identify several promising candidates that are predicted to exhibit a comparable activity to the state-of-the-art catalysts.

Graphical Abstract

Scaling relationship for the chemisorption energies of OH* and OOH* on various 2D materials.


MoS2 Adsorption Energy Oxygen Reduction Reaction Oxygen Evolution Reaction Transition Metal Dichalcogenides 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



We gratefully acknowledge support from the U.S. Department of Energy, Office of Sciences, Office of Basic Energy Sciences, to the SUNCAT Center for Interface Science and Catalysis. S.S and M.K acknowledge support from the Global Climate Energy Project (GCEP) at Stanford University (Fund No. 52454).

Supplementary material

10562_2016_1837_MOESM1_ESM.pdf (8.2 mb)
Supplementary material 1 (PDF 8447 KB)


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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  • Samira Siahrostami
    • 1
  • Charlie Tsai
    • 1
    • 2
  • Mohammadreza Karamad
    • 1
  • Ralph Koitz
    • 2
    • 3
  • Max García-Melchor
    • 1
    • 2
  • Michal Bajdich
    • 2
  • Aleksandra Vojvodic
    • 2
  • Frank Abild-Pedersen
    • 2
  • Jens K. Nørskov
    • 1
    • 2
  • Felix Studt
    • 2
    • 4
    • 5
    Email author
  1. 1.SUNCAT Center for Interface Science and Catalysis, Department of Chemical EngineeringStanford UniversityStanfordUSA
  2. 2.SUNCAT Center for Interface Science and CatalysisSLAC National Accelerator LaboratoryMenlo ParkUSA
  3. 3.Department of ChemistryUniversity of ZurichZurichSwitzerland
  4. 4.Institute of Catalysis Research and TechnologyKarlsruhe Institute of TechnologyEggenstein-LeopoldshafenGermany
  5. 5.Institute for Chemical Technology and Polymer ChemistryKarlsruhe Institute of TechnologyKarlsruheGermany

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